N-(3-phenylprop-2-enyl)pentan-1-amine

Details

• Internal ID: 95384a08-feb7-4843-9073-539e22129a15
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: N-(3-phenylprop-2-enyl)pentan-1-amine
• SMILES (Canonical): CCCCCNCC=CC1=CC=CC=C1
• SMILES (Isomeric): CCCCCNCC=CC1=CC=CC=C1
• InChI: InChI=1S/C14H21N/c1-2-3-7-12-15-13-8-11-14-9-5-4-6-10-14/h4-6,8-11,15H,2-3,7,12-13H2,1H3
• InChI Key: NZIOPUSEUINROW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁N
• Molecular Weight: 203.32 g/mol
• Exact Mass: 203.167399674 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 3.70

Synonyms

There are no found synonyms.

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
CHEMBL240	Q12809	HERG	99.16%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.95%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.55%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.39%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.22%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.31%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.28%	93.56%

Plants that contains it

• Piper amalago

Cross-Links

• PubChem: 4716696
• LOTUS: LTS0275416
• wikiData: Q105188062