3-amino-2-(4-bromo-2-methylphenyl)propanoic acid

C10H12BrNO2 — CID 84805732

IUPAC3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
SMILESCc1cc(Br)ccc1C(CN)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-6-4-7(11)2-3-8(6)9(5-12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyMTFPNNPVKVCEGA-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.88
Rot. Bonds3

About 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid

3-amino-2-(4-bromo-2-methylphenyl)propanoic acid (PubChem CID 84805732) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
PubChem CID84805732
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
SMILESCc1cc(Br)ccc1C(CN)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-6-4-7(11)2-3-8(6)9(5-12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyMTFPNNPVKVCEGA-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 84813600
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid
CID 118101243
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
CID 84810210
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257
2-(4-bromo-2-methylphenyl)-3-oxobutanamide
CID 88522041
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride
CID 138109643

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid (CID 84805732) is 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid is Cc1cc(Br)ccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The InChIKey is MTFPNNPVKVCEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6-4-7(11)2-3-8(6)9(5-12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid has a molecular weight of 258.12 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromo-2-methylphenyl)propanoic acid is sourced from PubChem (CID 84805732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).