(3,4-dimethylcyclohexyl) 4-aminobenzoate

C15H21NO2 — CID 64746890

IUPAC(3,4-dimethylcyclohexyl) 4-aminobenzoate
SMILESCC1CCC(OC(=O)c2ccc(N)cc2)CC1C
InChIInChI=1S/C15H21NO2/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,3,8-9,16H2,1-2H3
InChIKeyLBHKFQRJLBSXQN-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.25
Rot. Bonds2

About (3,4-dimethylcyclohexyl) 4-aminobenzoate

(3,4-dimethylcyclohexyl) 4-aminobenzoate (PubChem CID 64746890) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 4-aminobenzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 4-aminobenzoate
PubChem CID64746890
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3,4-dimethylcyclohexyl) 4-aminobenzoate
SMILESCC1CCC(OC(=O)c2ccc(N)cc2)CC1C
InChIInChI=1S/C15H21NO2/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,3,8-9,16H2,1-2H3
InChIKeyLBHKFQRJLBSXQN-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,4-dimethylcyclohexyl) 4-aminobenzoate 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 (3,4-dimethylcyclohexyl) 4-aminobenzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 4-aminobenzoate (CID 64746890) is (3,4-dimethylcyclohexyl) 4-aminobenzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 4-aminobenzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 4-aminobenzoate is CC1CCC(OC(=O)c2ccc(N)cc2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 4-aminobenzoate?
The InChIKey is LBHKFQRJLBSXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,3,8-9,16H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 4-aminobenzoate?
(3,4-dimethylcyclohexyl) 4-aminobenzoate has a molecular weight of 247.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 4-aminobenzoate is sourced from PubChem (CID 64746890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).