3-[methyl(4-phenylbutyl)amino]benzonitrile

C18H20N2 — CID 114333608

IUPAC3-[methyl(4-phenylbutyl)amino]benzonitrile
SMILESCN(CCCCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C18H20N2/c1-20(18-12-7-11-17(14-18)15-19)13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3
InChIKeyGYYMMUFIJCRRJC-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.02
Rot. Bonds6

About 3-[methyl(4-phenylbutyl)amino]benzonitrile

3-[methyl(4-phenylbutyl)amino]benzonitrile (PubChem CID 114333608) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[methyl(4-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl(4-phenylbutyl)amino]benzonitrile
PubChem CID114333608
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[methyl(4-phenylbutyl)amino]benzonitrile
SMILESCN(CCCCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C18H20N2/c1-20(18-12-7-11-17(14-18)15-19)13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3
InChIKeyGYYMMUFIJCRRJC-UHFFFAOYSA-N
XLogP4.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958
3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
CID 62982409
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
3-fluoro-5-[methyl(2-phenylethyl)amino]benzonitrile
CID 102816672
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
CID 103002508
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
CID 102623928
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4-phenylbutyl)amino]benzonitrile?
The IUPAC name of 3-[methyl(4-phenylbutyl)amino]benzonitrile (CID 114333608) is 3-[methyl(4-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 3-[methyl(4-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 3-[methyl(4-phenylbutyl)amino]benzonitrile is CN(CCCCc1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl(4-phenylbutyl)amino]benzonitrile?
The InChIKey is GYYMMUFIJCRRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-20(18-12-7-11-17(14-18)15-19)13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3.
What are the key properties of 3-[methyl(4-phenylbutyl)amino]benzonitrile?
3-[methyl(4-phenylbutyl)amino]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 114333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).