methyl 4-(aminomethyl)-3-bromobenzoate

C9H10BrNO2 — CID 53419661

IUPACmethyl 4-(aminomethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN)c(Br)c1
InChIInChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
InChIKeyPQHVNMAJMLQYLJ-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.69
Rot. Bonds2

About methyl 4-(aminomethyl)-3-bromobenzoate

methyl 4-(aminomethyl)-3-bromobenzoate (PubChem CID 53419661) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-3-bromobenzoate
PubChem CID53419661
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Namemethyl 4-(aminomethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN)c(Br)c1
InChIInChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
InChIKeyPQHVNMAJMLQYLJ-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-3-bromobenzoate?
The IUPAC name of methyl 4-(aminomethyl)-3-bromobenzoate (CID 53419661) is methyl 4-(aminomethyl)-3-bromobenzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-3-bromobenzoate?
The canonical SMILES for methyl 4-(aminomethyl)-3-bromobenzoate is COC(=O)c1ccc(CN)c(Br)c1.
What is the InChIKey of methyl 4-(aminomethyl)-3-bromobenzoate?
The InChIKey is PQHVNMAJMLQYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-3-bromobenzoate?
methyl 4-(aminomethyl)-3-bromobenzoate has a molecular weight of 244.09 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-3-bromobenzoate is sourced from PubChem (CID 53419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).