(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate

C15H20ClNO2 — CID 114341504

IUPAC(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11H,5-8,17H2,1-2H3
InChIKeyULLWKQHPPLVQGE-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.05
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate

(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate (PubChem CID 114341504) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
PubChem CID114341504
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11H,5-8,17H2,1-2H3
InChIKeyULLWKQHPPLVQGE-UHFFFAOYSA-N
XLogP4.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate 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 (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate (CID 114341504) is (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate is CC1(C)CCC(OC(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate?
The InChIKey is ULLWKQHPPLVQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11H,5-8,17H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate?
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate has a molecular weight of 281.78 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 114341504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).