methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate

C16H16ClNO3 — CID 115884786

IUPACmethyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2c(Cl)cccc2OC)c1
InChIInChI=1S/C16H16ClNO3/c1-20-15-8-4-7-14(17)13(15)10-18-12-6-3-5-11(9-12)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyMYQQLAHVYHOMAY-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate

methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate (PubChem CID 115884786) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
PubChem CID115884786
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2c(Cl)cccc2OC)c1
InChIInChI=1S/C16H16ClNO3/c1-20-15-8-4-7-14(17)13(15)10-18-12-6-3-5-11(9-12)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyMYQQLAHVYHOMAY-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[(2-chloro-6-methoxyphenyl)methylamino]benzoic acid
CID 103293324
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorophenol
CID 104816016
N-[(2-chloro-6-methoxyphenyl)methyl]-4-iodoaniline
CID 104815730
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
N-[(2-chloro-6-methoxyphenyl)methyl]-3-iodobenzamide
CID 103292680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate (CID 115884786) is methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate is COC(=O)c1cccc(NCc2c(Cl)cccc2OC)c1.
What is the InChIKey of methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate?
The InChIKey is MYQQLAHVYHOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-20-15-8-4-7-14(17)13(15)10-18-12-6-3-5-11(9-12)16(19)21-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate?
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate has a molecular weight of 305.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 115884786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).