(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate

C14H17Cl2NO2 — CID 107051478

IUPAC(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate
SMILESCC1CCC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-8-2-4-9(5-3-8)19-14(18)12-10(15)6-7-11(16)13(12)17/h6-9H,2-5,17H2,1H3
InChIKeyVVRFYLOTGIOHOC-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.31
Rot. Bonds2

About (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate

(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate (PubChem CID 107051478) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate
PubChem CID107051478
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate
SMILESCC1CCC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-8-2-4-9(5-3-8)19-14(18)12-10(15)6-7-11(16)13(12)17/h6-9H,2-5,17H2,1H3
InChIKeyVVRFYLOTGIOHOC-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate 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-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate (CID 107051478) is (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate is CC1CCC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate?
The InChIKey is VVRFYLOTGIOHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-8-2-4-9(5-3-8)19-14(18)12-10(15)6-7-11(16)13(12)17/h6-9H,2-5,17H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate?
(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate has a molecular weight of 302.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate is sourced from PubChem (CID 107051478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).