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

C15H21ClN2O2 — CID 107193117

IUPACmethyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h8-9,11H,3-7,17H2,1-2H3
InChIKeyWMMRTBRJMLSEPX-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.48
Rot. Bonds3

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

methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate (PubChem CID 107193117) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
PubChem CID107193117
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namemethyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h8-9,11H,3-7,17H2,1-2H3
InChIKeyWMMRTBRJMLSEPX-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 107194657
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
2,6-dichloro-1-N-cyclohexyl-1-N-methylbenzene-1,4-diamine
CID 91681222
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzamide
CID 107194659
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
CID 107195714
methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate
CID 86719572
methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
CID 107195224
methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
CID 106203449
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
CID 107196659
methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate (CID 107193117) is methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1N(C)C1CCCCC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate?
The InChIKey is WMMRTBRJMLSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h8-9,11H,3-7,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate has a molecular weight of 296.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate is sourced from PubChem (CID 107193117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).