3-(1-phenylbutan-2-ylamino)propanenitrile

C13H18N2 — CID 79007282

IUPAC3-(1-phenylbutan-2-ylamino)propanenitrile
SMILESCCC(Cc1ccccc1)NCCC#N
InChIInChI=1S/C13H18N2/c1-2-13(15-10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,10-11H2,1H3
InChIKeyHAMWHSHOYPSSDM-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.51
Rot. Bonds6

About 3-(1-phenylbutan-2-ylamino)propanenitrile

3-(1-phenylbutan-2-ylamino)propanenitrile (PubChem CID 79007282) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(1-phenylbutan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(1-phenylbutan-2-ylamino)propanenitrile
PubChem CID79007282
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(1-phenylbutan-2-ylamino)propanenitrile
SMILESCCC(Cc1ccccc1)NCCC#N
InChIInChI=1S/C13H18N2/c1-2-13(15-10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,10-11H2,1H3
InChIKeyHAMWHSHOYPSSDM-UHFFFAOYSA-N
XLogP2.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-methoxyethyl)-1-phenylbutan-2-amine
CID 97357815
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
N-(3-methoxypropyl)-1-phenylbutan-2-amine
CID 79007280
N-(4-methoxybutyl)-1-phenylbutan-2-amine
CID 79008478
4-(1-phenylbutan-2-ylamino)butanamide
CID 79007526
3-[[(1R)-1-hydroxy-1,3-diphenylpropan-2-yl]amino]propanenitrile
CID 66751438
1-phenyl-N-(2-thiophen-2-ylethyl)butan-2-amine
CID 79007188
2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 122127230
2-(1-phenylbutan-2-ylamino)ethyl carbamate
CID 83212188
1-phenyl-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 79007875
N-(2,2-dimethoxyethyl)-1-phenylbutan-2-amine
CID 79007730
3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile
CID 58650644

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylbutan-2-ylamino)propanenitrile?
The IUPAC name of 3-(1-phenylbutan-2-ylamino)propanenitrile (CID 79007282) is 3-(1-phenylbutan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(1-phenylbutan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(1-phenylbutan-2-ylamino)propanenitrile is CCC(Cc1ccccc1)NCCC#N.
What is the InChIKey of 3-(1-phenylbutan-2-ylamino)propanenitrile?
The InChIKey is HAMWHSHOYPSSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-13(15-10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,10-11H2,1H3.
What are the key properties of 3-(1-phenylbutan-2-ylamino)propanenitrile?
3-(1-phenylbutan-2-ylamino)propanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylbutan-2-ylamino)propanenitrile is sourced from PubChem (CID 79007282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).