4-methyl-3-(4-phenylbutylamino)benzonitrile

C18H20N2 — CID 114333314

IUPAC4-methyl-3-(4-phenylbutylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCCCc1ccccc1
InChIInChI=1S/C18H20N2/c1-15-10-11-17(14-19)13-18(15)20-12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,20H,5-6,9,12H2,1H3
InChIKeyQNRYOZPZNOWBCK-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.30
Rot. Bonds6

About 4-methyl-3-(4-phenylbutylamino)benzonitrile

4-methyl-3-(4-phenylbutylamino)benzonitrile (PubChem CID 114333314) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-methyl-3-(4-phenylbutylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(4-phenylbutylamino)benzonitrile
PubChem CID114333314
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-methyl-3-(4-phenylbutylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCCCc1ccccc1
InChIInChI=1S/C18H20N2/c1-15-10-11-17(14-19)13-18(15)20-12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,20H,5-6,9,12H2,1H3
InChIKeyQNRYOZPZNOWBCK-UHFFFAOYSA-N
XLogP4.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.30
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

4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
CID 76940292
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
2-(3-phenylpropylamino)benzonitrile
CID 28580856
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-phenylbutylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(4-phenylbutylamino)benzonitrile (CID 114333314) is 4-methyl-3-(4-phenylbutylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(4-phenylbutylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(4-phenylbutylamino)benzonitrile is Cc1ccc(C#N)cc1NCCCCc1ccccc1.
What is the InChIKey of 4-methyl-3-(4-phenylbutylamino)benzonitrile?
The InChIKey is QNRYOZPZNOWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-15-10-11-17(14-19)13-18(15)20-12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,20H,5-6,9,12H2,1H3.
What are the key properties of 4-methyl-3-(4-phenylbutylamino)benzonitrile?
4-methyl-3-(4-phenylbutylamino)benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-phenylbutylamino)benzonitrile is sourced from PubChem (CID 114333314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).