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

C16H16BrNO3 — CID 61390835

IUPACmethyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(Br)c2O)c1C
InChIInChI=1S/C16H16BrNO3/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
InChIKeyYIURYZCKGCTRNG-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.86
Rot. Bonds4

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

methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate (PubChem CID 61390835) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
PubChem CID61390835
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2cccc(Br)c2O)c1C
InChIInChI=1S/C16H16BrNO3/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
InChIKeyYIURYZCKGCTRNG-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.86
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

methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251
3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
methyl 2-[(3-hydroxy-2,4-dimethylanilino)methyl]benzoate
CID 43790151
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
CID 51047353
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate (CID 61390835) is methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2cccc(Br)c2O)c1C.
What is the InChIKey of methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
The InChIKey is YIURYZCKGCTRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/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-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate?
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate has a molecular weight of 350.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 61390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).