3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride

C10H13BrClNO3 — CID 162344286

IUPAC3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1ccc(C(N)CC(=O)O)cc1Br.Cl
InChIInChI=1S/C10H12BrNO3.ClH/c1-15-9-3-2-6(4-7(9)11)8(12)5-10(13)14;/h2-4,8H,5,12H2,1H3,(H,13,14);1H
InChIKeyWRTJTWUVDJDDPG-UHFFFAOYSA-N
MW310.58 g/mol
LogP2.35
Rot. Bonds4

About 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride

3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride (PubChem CID 162344286) has the molecular formula C10H13BrClNO3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
PubChem CID162344286
Molecular FormulaC10H13BrClNO3
Molecular Weight310.58 g/mol
Exact Mass308.98
IUPAC Name3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1ccc(C(N)CC(=O)O)cc1Br.Cl
InChIInChI=1S/C10H12BrNO3.ClH/c1-15-9-3-2-6(4-7(9)11)8(12)5-10(13)14;/h2-4,8H,5,12H2,1H3,(H,13,14);1H
InChIKeyWRTJTWUVDJDDPG-UHFFFAOYSA-N
XLogP2.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
5-amino-5-(3-bromo-4-methoxyphenyl)-3-methylpentanamide
CID 62941286
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride (CID 162344286) is 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride is COc1ccc(C(N)CC(=O)O)cc1Br.Cl.
What is the InChIKey of 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride?
The InChIKey is WRTJTWUVDJDDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3.ClH/c1-15-9-3-2-6(4-7(9)11)8(12)5-10(13)14;/h2-4,8H,5,12H2,1H3,(H,13,14);1H.
What are the key properties of 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride?
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride has a molecular weight of 310.58 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 162344286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).