4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline

C27H40N2 — CID 172731199

IUPAC4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline
SMILESCCCCC(CCC)CC1CCC(c2ccc(N)cc2)(c2ccc(N)cc2)CC1
InChIInChI=1S/C27H40N2/c1-3-5-7-21(6-4-2)20-22-16-18-27(19-17-22,23-8-12-25(28)13-9-23)24-10-14-26(29)15-11-24/h8-15,21-22H,3-7,16-20,28-29H2,1-2H3
InChIKeyHUVNAEWTACOSKQ-UHFFFAOYSA-N
MW392.63 g/mol
LogP7.32
Rot. Bonds9

About 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline

4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline (PubChem CID 172731199) has the molecular formula C27H40N2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline
PubChem CID172731199
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC Name4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline
SMILESCCCCC(CCC)CC1CCC(c2ccc(N)cc2)(c2ccc(N)cc2)CC1
InChIInChI=1S/C27H40N2/c1-3-5-7-21(6-4-2)20-22-16-18-27(19-17-22,23-8-12-25(28)13-9-23)24-10-14-26(29)15-11-24/h8-15,21-22H,3-7,16-20,28-29H2,1-2H3
InChIKeyHUVNAEWTACOSKQ-UHFFFAOYSA-N
XLogP7.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]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-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline?
The IUPAC name of 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline (CID 172731199) is 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline.
What is the SMILES notation for 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline?
The canonical SMILES for 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline is CCCCC(CCC)CC1CCC(c2ccc(N)cc2)(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline?
The InChIKey is HUVNAEWTACOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2/c1-3-5-7-21(6-4-2)20-22-16-18-27(19-17-22,23-8-12-25(28)13-9-23)24-10-14-26(29)15-11-24/h8-15,21-22H,3-7,16-20,28-29H2,1-2H3.
What are the key properties of 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline?
4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline has a molecular weight of 392.63 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline is sourced from PubChem (CID 172731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).