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

C16H23ClN2O2 — CID 107194657

IUPACmethyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C1CCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-10-4-6-12(7-5-10)19(2)15-13(16(20)21-3)8-11(18)9-14(15)17/h8-10,12H,4-7,18H2,1-3H3
InChIKeyVUWMVZADLIJIKB-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.72
Rot. Bonds3

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

methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate (PubChem CID 107194657) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
PubChem CID107194657
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C1CCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-10-4-6-12(7-5-10)19(2)15-13(16(20)21-3)8-11(18)9-14(15)17/h8-10,12H,4-7,18H2,1-3H3
InChIKeyVUWMVZADLIJIKB-UHFFFAOYSA-N
XLogP3.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.72
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-[cyclohexyl(methyl)amino]benzoate
CID 107193117
5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzamide
CID 107194659
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
2,6-dichloro-1-N-cyclohexyl-1-N-methylbenzene-1,4-diamine
CID 91681222
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
CID 107195224
methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-[ethyl(2-methoxyethyl)amino]benzoate
CID 107194741
methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
CID 107196250

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate (CID 107194657) is methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1N(C)C1CCC(C)CC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate?
The InChIKey is VUWMVZADLIJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-10-4-6-12(7-5-10)19(2)15-13(16(20)21-3)8-11(18)9-14(15)17/h8-10,12H,4-7,18H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate has a molecular weight of 310.82 g/mol, XLogP of 3.72, 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-[methyl-(4-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 107194657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).