1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile

C21H32N2 — CID 57392330

IUPAC1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(N)(C#N)CC2)cc1
InChIInChI=1S/C21H32N2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(23,17-22)16-14-20/h9-12,20H,2-8,13-16,23H2,1H3
InChIKeyWETZBYXVXWWUNR-UHFFFAOYSA-N
MW312.50 g/mol
LogP5.47
Rot. Bonds8

About 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile

1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile (PubChem CID 57392330) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile
PubChem CID57392330
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(C2CCC(N)(C#N)CC2)cc1
InChIInChI=1S/C21H32N2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(23,17-22)16-14-20/h9-12,20H,2-8,13-16,23H2,1H3
InChIKeyWETZBYXVXWWUNR-UHFFFAOYSA-N
XLogP5.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile (CID 57392330) is 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(C2CCC(N)(C#N)CC2)cc1.
What is the InChIKey of 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is WETZBYXVXWWUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(23,17-22)16-14-20/h9-12,20H,2-8,13-16,23H2,1H3.
What are the key properties of 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile?
1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 312.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-octylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 57392330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).