methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate

C16H22ClNO2 — CID 64733383

IUPACmethyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H22ClNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3
InChIKeyHBCLGHILCBHSCQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.36
Rot. Bonds3

About methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate

methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate (PubChem CID 64733383) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
PubChem CID64733383
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H22ClNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3
InChIKeyHBCLGHILCBHSCQ-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
CID 64744221
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
CID 79459028
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64746815
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907432
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
5-chloro-2-[(2,3-dimethylcyclopentyl)amino]benzoic acid
CID 64921035

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate (CID 64733383) is methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate is COC(=O)c1cc(Cl)ccc1NC1CCC(C)C(C)C1.
What is the InChIKey of methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate?
The InChIKey is HBCLGHILCBHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate?
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate has a molecular weight of 295.81 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 64733383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).