methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate

C14H18ClNO2 — CID 86719572

IUPACmethyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(N(C)C2CCC2)c1C
InChIInChI=1S/C14H18ClNO2/c1-9-12(14(17)18-3)7-10(15)8-13(9)16(2)11-5-4-6-11/h7-8,11H,4-6H2,1-3H3
InChIKeyBWOOIARLGSVVCL-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.42
Rot. Bonds3

About methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate

methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate (PubChem CID 86719572) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate
PubChem CID86719572
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(N(C)C2CCC2)c1C
InChIInChI=1S/C14H18ClNO2/c1-9-12(14(17)18-3)7-10(15)8-13(9)16(2)11-5-4-6-11/h7-8,11H,4-6H2,1-3H3
InChIKeyBWOOIARLGSVVCL-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
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methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
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methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
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5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl-(1-methylpiperidin-3-yl)amino]benzamide
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CID 66576544

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate (CID 86719572) is methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate is COC(=O)c1cc(Cl)cc(N(C)C2CCC2)c1C.
What is the InChIKey of methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate?
The InChIKey is BWOOIARLGSVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-12(14(17)18-3)7-10(15)8-13(9)16(2)11-5-4-6-11/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate?
methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate has a molecular weight of 267.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate is sourced from PubChem (CID 86719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).