methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate

C17H24ClNO2 — CID 43672724

IUPACmethyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CC(C)CC(C)(C)C2)ccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-11-7-13(10-17(2,3)9-11)19-12-5-6-15(18)14(8-12)16(20)21-4/h5-6,8,11,13,19H,7,9-10H2,1-4H3
InChIKeyIJVSAENPOQYXNK-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.75
Rot. Bonds3

About methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate

methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate (PubChem CID 43672724) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
PubChem CID43672724
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CC(C)CC(C)(C)C2)ccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-11-7-13(10-17(2,3)9-11)19-12-5-6-15(18)14(8-12)16(20)21-4/h5-6,8,11,13,19H,7,9-10H2,1-4H3
InChIKeyIJVSAENPOQYXNK-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43721505
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
CID 64731768
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321933
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
2,5-dichloro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63418656
2-chloro-5-[(3,5-dimethylcyclohexyl)amino]benzamide
CID 64751160
N,N-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzamide
CID 43681991

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate (CID 43672724) is methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate is COC(=O)c1cc(NC2CC(C)CC(C)(C)C2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The InChIKey is IJVSAENPOQYXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-11-7-13(10-17(2,3)9-11)19-12-5-6-15(18)14(8-12)16(20)21-4/h5-6,8,11,13,19H,7,9-10H2,1-4H3.
What are the key properties of methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate has a molecular weight of 309.84 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 43672724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).