methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate

C16H16ClNO3 — CID 115951267

IUPACmethyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(Cl)c2O)c1C
InChIInChI=1S/C16H16ClNO3/c1-10-12(16(20)21-2)6-4-8-14(10)18-9-11-5-3-7-13(17)15(11)19/h3-8,18-19H,9H2,1-2H3
InChIKeyVDQPDWIWKVMTEV-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate

methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate (PubChem CID 115951267) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
PubChem CID115951267
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(Cl)c2O)c1C
InChIInChI=1S/C16H16ClNO3/c1-10-12(16(20)21-2)6-4-8-14(10)18-9-11-5-3-7-13(17)15(11)19/h3-8,18-19H,9H2,1-2H3
InChIKeyVDQPDWIWKVMTEV-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 115904226
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 112606376
2-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 115951452
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
2-chloro-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 112553795
methyl 2-[(3-hydroxy-2,4-dimethylanilino)methyl]benzoate
CID 43790151
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate (CID 115951267) is methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2cccc(Cl)c2O)c1C.
What is the InChIKey of methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The InChIKey is VDQPDWIWKVMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-12(16(20)21-2)6-4-8-14(10)18-9-11-5-3-7-13(17)15(11)19/h3-8,18-19H,9H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate has a molecular weight of 305.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 115951267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).