N-Butylaniline

Details

• Internal ID: 22904c81-eab5-4155-8295-a53fcabad343
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines > Phenylalkylamines
• IUPAC Name: N-butylaniline
• SMILES (Canonical): CCCCNC1=CC=CC=C1
• SMILES (Isomeric): CCCCNC1=CC=CC=C1
• InChI: InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
• InChI Key: VSHTWPWTCXQLQN-UHFFFAOYSA-N
• Popularity: 201 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N
• Molecular Weight: 149.23 g/mol
• Exact Mass: 149.120449483 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 2.80

Synonyms

• 1126-78-9
• Benzenamine, N-butyl-
• N-Butylbenzenamine
• Aniline, N-butyl-
• 4-(Phenylamino)butane
• N-(N-BUTYL)ANILINE
• butylphenylamine
• N-Phenylbutylamine
• NSC 7114
• Benzamine, N-butyl-
• UN2738
• UNII-R2ZNJ7L2UM
• R2ZNJ7L2UM
• NSC-7114
• EINECS 214-425-6
• BRN 2206226
• DTXSID9044370
• AI3-15307
• DTXCID7024370
• 4-12-00-00256 (Beilstein Handbook Reference)
• UN 2738
• UN-2738
• RefChem:163053
• 214-425-6
• VSHTWPWTCXQLQN-UHFFFAOYSA-N
• N-Phenyl-n-butylamine
• butylaniline
• N-(But-1-yl)aniline
• MFCD00035798
• aniline, N-n-butyl-
• n-Butyl-N-phenylamine
• n-butyl-aniline
• n-Butyl aniline
• butyl-phenyl-amine
• N-Butylaniline [UN2738] [Poison]
• N-Butylaniline, 97%
• n-Butyl-N-phenylamine #
• WLN: 4MR
• SCHEMBL49576
• SCHEMBL49577
• SCHEMBL694336
• SCHEMBL1454080
• SCHEMBL2096473
• SCHEMBL2328585
• SCHEMBL3788902
• SCHEMBL4462101
• SCHEMBL6244975
• CHEMBL3187651
• NSC7114
• BAA12678
• STR04385
• Tox21_302068
• SBB058812
• AKOS000120506
• PS-4019
• NCGC00255990-01
• CAS-1126-78-9
• B0711
• NS00002722
• ST50824181
• D88676
• F236771
• Q27287717
• F2190-0409
• 120743-27-3

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
CHEMBL221	P23219	Cyclooxygenase-1	96.67%	90.17%
CHEMBL240	Q12809	HERG	96.57%	89.76%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.06%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.19%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.29%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.47%	91.11%

Plants that contains it

• Euphorbia quinquecostata

Cross-Links

• PubChem: 14310
• LOTUS: LTS0131078
• wikiData: Q27287717