3-(1-phenylpropylamino)butanenitrile

C13H18N2 — CID 62306250

IUPAC3-(1-phenylpropylamino)butanenitrile
SMILESCCC(NC(C)CC#N)c1ccccc1
InChIInChI=1S/C13H18N2/c1-3-13(15-11(2)9-10-14)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9H2,1-2H3
InChIKeyARWUYXXAXJRINN-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.03
Rot. Bonds5

About 3-(1-phenylpropylamino)butanenitrile

3-(1-phenylpropylamino)butanenitrile (PubChem CID 62306250) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(1-phenylpropylamino)butanenitrile.

Molecular Properties

Compound Name3-(1-phenylpropylamino)butanenitrile
PubChem CID62306250
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(1-phenylpropylamino)butanenitrile
SMILESCCC(NC(C)CC#N)c1ccccc1
InChIInChI=1S/C13H18N2/c1-3-13(15-11(2)9-10-14)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9H2,1-2H3
InChIKeyARWUYXXAXJRINN-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylbutylamino)-3-phenylpropanenitrile
CID 62778386
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
3-[5-(diethylamino)pentan-2-ylamino]-3-phenylpropanenitrile
CID 62780546
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
(2R)-3-methyl-N-[(1R)-1-phenylpropyl]butan-2-amine
CID 29012459
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
CID 113250291
N-butan-2-yl-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 43203953
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpropylamino)butanenitrile?
The IUPAC name of 3-(1-phenylpropylamino)butanenitrile (CID 62306250) is 3-(1-phenylpropylamino)butanenitrile.
What is the SMILES notation for 3-(1-phenylpropylamino)butanenitrile?
The canonical SMILES for 3-(1-phenylpropylamino)butanenitrile is CCC(NC(C)CC#N)c1ccccc1.
What is the InChIKey of 3-(1-phenylpropylamino)butanenitrile?
The InChIKey is ARWUYXXAXJRINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-13(15-11(2)9-10-14)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9H2,1-2H3.
What are the key properties of 3-(1-phenylpropylamino)butanenitrile?
3-(1-phenylpropylamino)butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropylamino)butanenitrile is sourced from PubChem (CID 62306250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).