methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate

C17H18ClNO2 — CID 43714429

IUPACmethyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClNO2/c1-11-13(17(20)21-3)8-6-10-16(11)19-12(2)14-7-4-5-9-15(14)18/h4-10,12,19H,1-3H3
InChIKeyDXFSPHNIXSGIPN-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.61
Rot. Bonds4

About methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate

methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate (PubChem CID 43714429) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
PubChem CID43714429
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClNO2/c1-11-13(17(20)21-3)8-6-10-16(11)19-12(2)14-7-4-5-9-15(14)18/h4-10,12,19H,1-3H3
InChIKeyDXFSPHNIXSGIPN-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
CID 43784580
methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 43714447
3-chloro-2-methyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43096271
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate
CID 103260159
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
methyl 3-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]-2-methylbenzoate
CID 92677984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate (CID 43714429) is methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(C)c2ccccc2Cl)c1C.
What is the InChIKey of methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate?
The InChIKey is DXFSPHNIXSGIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-13(17(20)21-3)8-6-10-16(11)19-12(2)14-7-4-5-9-15(14)18/h4-10,12,19H,1-3H3.
What are the key properties of methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate?
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate is sourced from PubChem (CID 43714429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).