methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride

C9H11BrClNO2 — CID 86280419

IUPACmethyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
SMILESCOC(=O)c1cc(Br)ccc1CN.Cl
InChIInChI=1S/C9H10BrNO2.ClH/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;/h2-4H,5,11H2,1H3;1H
InChIKeyTUTVUTQEKMXMIK-UHFFFAOYSA-N
MW280.55 g/mol
LogP2.12
Rot. Bonds2

About methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride

methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride (PubChem CID 86280419) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
PubChem CID86280419
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Namemethyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
SMILESCOC(=O)c1cc(Br)ccc1CN.Cl
InChIInChI=1S/C9H10BrNO2.ClH/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;/h2-4H,5,11H2,1H3;1H
InChIKeyTUTVUTQEKMXMIK-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-(aminomethyl)-5-(carbamoylamino)benzoate
CID 150541045
methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
CID 147212369
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride (CID 86280419) is methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride is COC(=O)c1cc(Br)ccc1CN.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride?
The InChIKey is TUTVUTQEKMXMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.ClH/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;/h2-4H,5,11H2,1H3;1H.
What are the key properties of methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride?
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride has a molecular weight of 280.55 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride is sourced from PubChem (CID 86280419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).