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

C23H28N2 — CID 143699020

IUPAC4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile
SMILESCc1ccc(CC(C)C2CCC(c3ccc(C#N)cc3)CC2)cc1N
InChIInChI=1S/C23H28N2/c1-16-3-4-19(14-23(16)25)13-17(2)20-9-11-22(12-10-20)21-7-5-18(15-24)6-8-21/h3-8,14,17,20,22H,9-13,25H2,1-2H3
InChIKeySPTSWYRZPRELGR-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.60
Rot. Bonds4

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

4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile (PubChem CID 143699020) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile
PubChem CID143699020
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile
SMILESCc1ccc(CC(C)C2CCC(c3ccc(C#N)cc3)CC2)cc1N
InChIInChI=1S/C23H28N2/c1-16-3-4-19(14-23(16)25)13-17(2)20-9-11-22(12-10-20)21-7-5-18(15-24)6-8-21/h3-8,14,17,20,22H,9-13,25H2,1-2H3
InChIKeySPTSWYRZPRELGR-UHFFFAOYSA-N
XLogP5.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-cyanophenyl)cyclohexyl]propyl]propane-2-sulfonamide
CID 18713992
4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
CID 89265349
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
CID 144917202
2-methyl-5-(4-methylcyclohexyl)aniline
CID 22895075
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
1-(4-cyclopropylphenyl)propan-2-amine
CID 79983899
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile (CID 143699020) is 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile is Cc1ccc(CC(C)C2CCC(c3ccc(C#N)cc3)CC2)cc1N.
What is the InChIKey of 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile?
The InChIKey is SPTSWYRZPRELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-16-3-4-19(14-23(16)25)13-17(2)20-9-11-22(12-10-20)21-7-5-18(15-24)6-8-21/h3-8,14,17,20,22H,9-13,25H2,1-2H3.
What are the key properties of 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile?
4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile has a molecular weight of 332.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-amino-4-methylphenyl)propan-2-yl]cyclohexyl]benzonitrile is sourced from PubChem (CID 143699020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).