3-(1-phenylhexylamino)benzonitrile

C19H22N2 — CID 43762515

IUPAC3-(1-phenylhexylamino)benzonitrile
SMILESCCCCCC(Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C19H22N2/c1-2-3-5-13-19(17-10-6-4-7-11-17)21-18-12-8-9-16(14-18)15-20/h4,6-12,14,19,21H,2-3,5,13H2,1H3
InChIKeyDHRDKAGWJZUQLK-UHFFFAOYSA-N
MW278.40 g/mol
LogP5.29
Rot. Bonds7

About 3-(1-phenylhexylamino)benzonitrile

3-(1-phenylhexylamino)benzonitrile (PubChem CID 43762515) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(1-phenylhexylamino)benzonitrile.

Molecular Properties

Compound Name3-(1-phenylhexylamino)benzonitrile
PubChem CID43762515
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name3-(1-phenylhexylamino)benzonitrile
SMILESCCCCCC(Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C19H22N2/c1-2-3-5-13-19(17-10-6-4-7-11-17)21-18-12-8-9-16(14-18)15-20/h4,6-12,14,19,21H,2-3,5,13H2,1H3
InChIKeyDHRDKAGWJZUQLK-UHFFFAOYSA-N
XLogP5.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.29
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

Desipramine
CID 2995
N-ethyl-3-methylaniline
CID 7603
N,N'-Di-o-tolylethylenediamine
CID 66759
Benzylaniline
CID 66028
4,4'-Methylenebis(N-methylaniline)
CID 15735
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
N-(3-Methylphenyl)benzenemethanamine
CID 222281
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
2-(Benzylamino)benzonitrile
CID 324787
alpha,alpha'-Dianilino-p-xylene
CID 607368

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylhexylamino)benzonitrile?
The IUPAC name of 3-(1-phenylhexylamino)benzonitrile (CID 43762515) is 3-(1-phenylhexylamino)benzonitrile.
What is the SMILES notation for 3-(1-phenylhexylamino)benzonitrile?
The canonical SMILES for 3-(1-phenylhexylamino)benzonitrile is CCCCCC(Nc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of 3-(1-phenylhexylamino)benzonitrile?
The InChIKey is DHRDKAGWJZUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-3-5-13-19(17-10-6-4-7-11-17)21-18-12-8-9-16(14-18)15-20/h4,6-12,14,19,21H,2-3,5,13H2,1H3.
What are the key properties of 3-(1-phenylhexylamino)benzonitrile?
3-(1-phenylhexylamino)benzonitrile has a molecular weight of 278.40 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylhexylamino)benzonitrile is sourced from PubChem (CID 43762515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).