2-(3-phenylpropylamino)benzonitrile

C16H16N2 — CID 28580856

IUPAC2-(3-phenylpropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCc1ccccc1
InChIInChI=1S/C16H16N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,18H,6,9,12H2
InChIKeyOLXRKFXJJCNXOV-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-phenylpropylamino)benzonitrile

2-(3-phenylpropylamino)benzonitrile (PubChem CID 28580856) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(3-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-phenylpropylamino)benzonitrile
PubChem CID28580856
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name2-(3-phenylpropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCc1ccccc1
InChIInChI=1S/C16H16N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,18H,6,9,12H2
InChIKeyOLXRKFXJJCNXOV-UHFFFAOYSA-N
XLogP3.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.60
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

2-(3-aminopropylamino)benzonitrile
CID 62269856
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(dodecylamino)benzonitrile
CID 63488308
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
2-tert-butyl-N-(3-phenylpropyl)aniline
CID 39366741
2-(3-aminobutylamino)benzonitrile
CID 63251194
N-(3-phenylpropyl)-2-propylaniline
CID 43687217
4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
2,3-difluoro-4-(2-phenylethylamino)benzonitrile
CID 107933230

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylamino)benzonitrile?
The IUPAC name of 2-(3-phenylpropylamino)benzonitrile (CID 28580856) is 2-(3-phenylpropylamino)benzonitrile.
What is the SMILES notation for 2-(3-phenylpropylamino)benzonitrile?
The canonical SMILES for 2-(3-phenylpropylamino)benzonitrile is N#Cc1ccccc1NCCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropylamino)benzonitrile?
The InChIKey is OLXRKFXJJCNXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,18H,6,9,12H2.
What are the key properties of 2-(3-phenylpropylamino)benzonitrile?
2-(3-phenylpropylamino)benzonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylamino)benzonitrile is sourced from PubChem (CID 28580856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).