4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol

Details

• Internal ID: 6da49042-8d1e-4501-bc7d-deaa29341c2a
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-(4-hydroxy-4-pyridin-3-ylbutyl)-N-methylnitrous amide
• InChI: InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3
• InChI Key: OGRXKBUCZFFSTL-UHFFFAOYSA-N
• Popularity: 420 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₂
• Molecular Weight: 209.24 g/mol
• Exact Mass: 209.116426730 g/mol
• Topological Polar Surface Area (TPSA): 65.80 Ų
• XlogP: 0.70

Synonyms

• nnal
• 76014-81-8
• N-(4-hydroxy-4-pyridin-3-ylbutyl)-N-methylnitrous amide
• EN7PIX794W
• 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)butan-1-ol
• DTXSID8020880
• alpha-(3-(Methylnitrosoamino)propyl)-3-pyridinemethanol
• CCRIS 3049
• Racemic NNAL
• UNII-EN7PIX794W
• alpha-[3-(Methylnitrosoamino)propyl]-3-pyridinemethanol
• 4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol
• DTXCID40880
• SCHEMBL452534
• 4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol
• 4-[methyl(nitroso)amino]-1-pyridin-3-ylbutan-1-ol
• CHEBI:82569
• 3-Pyridinemethanol, alpha-(3-(methylnitrosoamino)propyl)-
• (+/-)-NNAL
• Tox21_303708
• NNAL, (+/-)-
• AKOS030242946
• NCGC00357282-01
• CAS-76014-81-8
• FT-0672057
• FT-0672058
• FT-0672059
• C19574
• C90539
• 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol
• Q27156083
• 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL)
• N-(4-hydroxy-4-(pyridin-3-yl)butyl)-N-methylnitrous amide
• .ALPHA.-(3-(METHYLNITROSOAMINO)PROPYL)-3-PYRIDINEMETHANOL
• 3-PYRIDINEMETHANOL, .ALPHA.-(3-(METHYLNITROSOAMINO)PROPYL)-
• 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol, analytical standard
• 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol (1.0 mg/mL in Methanol)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.50%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.84%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.19%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.10%	89.34%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.36%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.56%	93.65%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.14%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 104856
• LOTUS: LTS0191922
• wikiData: Q27156083