methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate

C16H16BrNO3 — CID 82859884

IUPACmethyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C16H16BrNO3/c1-20-15-9-12(7-8-14(15)17)18-10-11-5-3-4-6-13(11)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyMLFDOHSGKMGYFG-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate

methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate (PubChem CID 82859884) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
PubChem CID82859884
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C16H16BrNO3/c1-20-15-9-12(7-8-14(15)17)18-10-11-5-3-4-6-13(11)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyMLFDOHSGKMGYFG-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 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82857347
methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoate
CID 43760885
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate (CID 82859884) is methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1ccc(Br)c(OC)c1.
What is the InChIKey of methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate?
The InChIKey is MLFDOHSGKMGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-15-9-12(7-8-14(15)17)18-10-11-5-3-4-6-13(11)16(19)21-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate?
methyl 2-[(4-bromo-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 2-[(4-bromo-3-methoxyanilino)methyl]benzoate is sourced from PubChem (CID 82859884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).