methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate

C16H15Br2NO2 — CID 102766566

IUPACmethyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H15Br2NO2/c1-21-16(20)12-5-6-13(15(18)8-12)10-19-9-11-3-2-4-14(17)7-11/h2-8,19H,9-10H2,1H3
InChIKeyLBWLICKYIZTVAM-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.29
Rot. Bonds5

About methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate

methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate (PubChem CID 102766566) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
PubChem CID102766566
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Namemethyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H15Br2NO2/c1-21-16(20)12-5-6-13(15(18)8-12)10-19-9-11-3-2-4-14(17)7-11/h2-8,19H,9-10H2,1H3
InChIKeyLBWLICKYIZTVAM-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 102766635
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate (CID 102766566) is methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate?
The InChIKey is LBWLICKYIZTVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-21-16(20)12-5-6-13(15(18)8-12)10-19-9-11-3-2-4-14(17)7-11/h2-8,19H,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate has a molecular weight of 413.11 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 102766566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).