3-(3-phenylpropylamino)butanenitrile

C13H18N2 — CID 60905257

IUPAC3-(3-phenylpropylamino)butanenitrile
SMILESCC(CC#N)NCCCc1ccccc1
InChIInChI=1S/C13H18N2/c1-12(9-10-14)15-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3
InChIKeyVOPUWXRJDCMETP-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.51
Rot. Bonds6

About 3-(3-phenylpropylamino)butanenitrile

3-(3-phenylpropylamino)butanenitrile (PubChem CID 60905257) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(3-phenylpropylamino)butanenitrile.

Molecular Properties

Compound Name3-(3-phenylpropylamino)butanenitrile
PubChem CID60905257
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(3-phenylpropylamino)butanenitrile
SMILESCC(CC#N)NCCCc1ccccc1
InChIInChI=1S/C13H18N2/c1-12(9-10-14)15-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3
InChIKeyVOPUWXRJDCMETP-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'}

Analyze 3-(3-phenylpropylamino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
5-methyl-N-(3-phenylpropyl)hexan-2-amine
CID 43082174
4,4-dimethoxy-N-(3-phenylpropyl)butan-2-amine
CID 144590933
1-(2-ethylphenyl)-N-(3-phenylpropyl)propan-2-amine
CID 174848897
N-(4-phenylbutyl)hexan-2-amine
CID 114333315
N-(1-cyanopropan-2-yl)-3-phenylpropanamide
CID 62089584
1-(2-fluorophenyl)-N-(3-phenylpropyl)propan-2-amine
CID 115592301
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
3-(butylamino)butanenitrile
CID 60915360
6-phenyl-N-propylhexan-2-amine
CID 61485022
4-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 115688342

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylamino)butanenitrile?
The IUPAC name of 3-(3-phenylpropylamino)butanenitrile (CID 60905257) is 3-(3-phenylpropylamino)butanenitrile.
What is the SMILES notation for 3-(3-phenylpropylamino)butanenitrile?
The canonical SMILES for 3-(3-phenylpropylamino)butanenitrile is CC(CC#N)NCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylamino)butanenitrile?
The InChIKey is VOPUWXRJDCMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-12(9-10-14)15-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3.
What are the key properties of 3-(3-phenylpropylamino)butanenitrile?
3-(3-phenylpropylamino)butanenitrile 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-(3-phenylpropylamino)butanenitrile is sourced from PubChem (CID 60905257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).