3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile

C18H20N2 — CID 154648359

IUPAC3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
SMILESCc1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1
InChIInChI=1S/C18H20N2/c1-13-6-8-15(9-7-13)11-18(14(2)20)17-5-3-4-16(10-17)12-19/h3-10,14,18H,11,20H2,1-2H3
InChIKeyIHQKSQGIIKNSMQ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.54
Rot. Bonds4

About 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile

3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile (PubChem CID 154648359) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
PubChem CID154648359
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
SMILESCc1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1
InChIInChI=1S/C18H20N2/c1-13-6-8-15(9-7-13)11-18(14(2)20)17-5-3-4-16(10-17)12-19/h3-10,14,18H,11,20H2,1-2H3
InChIKeyIHQKSQGIIKNSMQ-UHFFFAOYSA-N
XLogP3.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile 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

4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-amine
CID 19073696
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one
CID 162155664
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094488

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The IUPAC name of 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile (CID 154648359) is 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The canonical SMILES for 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile is Cc1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1.
What is the InChIKey of 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The InChIKey is IHQKSQGIIKNSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-6-8-15(9-7-13)11-18(14(2)20)17-5-3-4-16(10-17)12-19/h3-10,14,18H,11,20H2,1-2H3.
What are the key properties of 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile?
3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile is sourced from PubChem (CID 154648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).