3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride

C13H19BrClNO4 — CID 119912182

IUPAC3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(CN(C)CCC(=O)O)c(Br)c1OC.Cl
InChIInChI=1S/C13H18BrNO4.ClH/c1-15(7-6-11(16)17)8-9-4-5-10(18-2)13(19-3)12(9)14;/h4-5H,6-8H2,1-3H3,(H,16,17);1H
InChIKeyOCYZOAAAXFQWHQ-UHFFFAOYSA-N
MW368.66 g/mol
LogP2.79
Rot. Bonds7

About 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride

3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119912182) has the molecular formula C13H19BrClNO4 and a molecular weight of 368.66 g/mol. Its IUPAC name is 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119912182
Molecular FormulaC13H19BrClNO4
Molecular Weight368.66 g/mol
Exact Mass367.02
IUPAC Name3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(CN(C)CCC(=O)O)c(Br)c1OC.Cl
InChIInChI=1S/C13H18BrNO4.ClH/c1-15(7-6-11(16)17)8-9-4-5-10(18-2)13(19-3)12(9)14;/h4-5H,6-8H2,1-3H3,(H,16,17);1H
InChIKeyOCYZOAAAXFQWHQ-UHFFFAOYSA-N
XLogP2.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
2-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 55919130
4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
CID 102275792
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-(2,5-dichlorophenyl)-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propanamide
CID 24588892
4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55915439

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride (CID 119912182) is 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride is COc1ccc(CN(C)CCC(=O)O)c(Br)c1OC.Cl.
What is the InChIKey of 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is OCYZOAAAXFQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4.ClH/c1-15(7-6-11(16)17)8-9-4-5-10(18-2)13(19-3)12(9)14;/h4-5H,6-8H2,1-3H3,(H,16,17);1H.
What are the key properties of 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride?
3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 368.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).