4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline

C27H39N — CID 22420570

IUPAC4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline
SMILESCCCCCCCC1(Cc2ccc(N)cc2)CCC(c2cccc(C)c2)CC1
InChIInChI=1S/C27H39N/c1-3-4-5-6-7-17-27(21-23-11-13-26(28)14-12-23)18-15-24(16-19-27)25-10-8-9-22(2)20-25/h8-14,20,24H,3-7,15-19,21,28H2,1-2H3
InChIKeyMGERNCRFZNXKSG-UHFFFAOYSA-N
MW377.62 g/mol
LogP7.82
Rot. Bonds9

About 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline

4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline (PubChem CID 22420570) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline.

Molecular Properties

Compound Name4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline
PubChem CID22420570
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline
SMILESCCCCCCCC1(Cc2ccc(N)cc2)CCC(c2cccc(C)c2)CC1
InChIInChI=1S/C27H39N/c1-3-4-5-6-7-17-27(21-23-11-13-26(28)14-12-23)18-15-24(16-19-27)25-10-8-9-22(2)20-25/h8-14,20,24H,3-7,15-19,21,28H2,1-2H3
InChIKeyMGERNCRFZNXKSG-UHFFFAOYSA-N
XLogP7.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline 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 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline?
The IUPAC name of 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline (CID 22420570) is 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline.
What is the SMILES notation for 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline?
The canonical SMILES for 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline is CCCCCCCC1(Cc2ccc(N)cc2)CCC(c2cccc(C)c2)CC1.
What is the InChIKey of 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline?
The InChIKey is MGERNCRFZNXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N/c1-3-4-5-6-7-17-27(21-23-11-13-26(28)14-12-23)18-15-24(16-19-27)25-10-8-9-22(2)20-25/h8-14,20,24H,3-7,15-19,21,28H2,1-2H3.
What are the key properties of 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline?
4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline has a molecular weight of 377.62 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline is sourced from PubChem (CID 22420570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).