methyl 3-bromo-4-(methylaminomethyl)benzoate

C10H12BrNO2 — CID 102766384

IUPACmethyl 3-bromo-4-(methylaminomethyl)benzoate
SMILESCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C10H12BrNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5,12H,6H2,1-2H3
InChIKeyMYBZEFKHFRWQEE-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.96
Rot. Bonds3

About methyl 3-bromo-4-(methylaminomethyl)benzoate

methyl 3-bromo-4-(methylaminomethyl)benzoate (PubChem CID 102766384) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-bromo-4-(methylaminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(methylaminomethyl)benzoate
PubChem CID102766384
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-bromo-4-(methylaminomethyl)benzoate
SMILESCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C10H12BrNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5,12H,6H2,1-2H3
InChIKeyMYBZEFKHFRWQEE-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
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-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
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-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(methylaminomethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(methylaminomethyl)benzoate (CID 102766384) is methyl 3-bromo-4-(methylaminomethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(methylaminomethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(methylaminomethyl)benzoate is CNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(methylaminomethyl)benzoate?
The InChIKey is MYBZEFKHFRWQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5,12H,6H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(methylaminomethyl)benzoate?
methyl 3-bromo-4-(methylaminomethyl)benzoate has a molecular weight of 258.11 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(methylaminomethyl)benzoate is sourced from PubChem (CID 102766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).