methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate

C16H16BrNO3 — CID 102766466

IUPACmethyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccc(OC)c2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-20-14-5-3-4-13(9-14)18-10-12-7-6-11(8-15(12)17)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyXYLGPJPMALJUNS-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.86
Rot. Bonds5

About methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate

methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate (PubChem CID 102766466) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
PubChem CID102766466
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccc(OC)c2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-20-14-5-3-4-13(9-14)18-10-12-7-6-11(8-15(12)17)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyXYLGPJPMALJUNS-UHFFFAOYSA-N
XLogP3.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate (CID 102766466) is methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cccc(OC)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate?
The InChIKey is XYLGPJPMALJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-14-5-3-4-13(9-14)18-10-12-7-6-11(8-15(12)17)16(19)21-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate?
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate has a molecular weight of 350.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate is sourced from PubChem (CID 102766466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).