3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid

C13H19BrN2O3 — CID 116911882

IUPAC3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
SMILESCOc1ccc(C(C(N)CC(=O)O)N(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-16(2)13(10(15)7-12(17)18)8-4-5-11(19-3)9(14)6-8/h4-6,10,13H,7,15H2,1-3H3,(H,17,18)
InChIKeyOJVHDQQAXSHBKH-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.86
Rot. Bonds6

About 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid

3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid (PubChem CID 116911882) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
PubChem CID116911882
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
SMILESCOc1ccc(C(C(N)CC(=O)O)N(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-16(2)13(10(15)7-12(17)18)8-4-5-11(19-3)9(14)6-8/h4-6,10,13H,7,15H2,1-3H3,(H,17,18)
InChIKeyOJVHDQQAXSHBKH-UHFFFAOYSA-N
XLogP1.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164893313

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid?
The IUPAC name of 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid (CID 116911882) is 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid?
The canonical SMILES for 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid is COc1ccc(C(C(N)CC(=O)O)N(C)C)cc1Br.
What is the InChIKey of 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid?
The InChIKey is OJVHDQQAXSHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-16(2)13(10(15)7-12(17)18)8-4-5-11(19-3)9(14)6-8/h4-6,10,13H,7,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid?
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid has a molecular weight of 331.21 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 116911882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).