(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride

C10H13BrClNO2 — CID 167725190

IUPAC(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](Cc1ccc(Br)cc1)C(=O)O.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyRFQBDHUTVWMAEF-FVGYRXGTSA-N
MW294.58 g/mol
LogP2.09
Rot. Bonds4

About (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride

(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride (PubChem CID 167725190) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
PubChem CID167725190
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](Cc1ccc(Br)cc1)C(=O)O.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyRFQBDHUTVWMAEF-FVGYRXGTSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride (CID 167725190) is (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride is CN[C@@H](Cc1ccc(Br)cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The InChIKey is RFQBDHUTVWMAEF-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride has a molecular weight of 294.58 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 167725190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).