4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid

C12H16BrNO3 — CID 115123124

IUPAC4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCCc1ccccc1Br
InChIInChI=1S/C12H16BrNO3/c13-11-4-2-1-3-9(11)5-6-14-8-10(15)7-12(16)17/h1-4,10,14-15H,5-8H2,(H,16,17)
InChIKeyXQPIRNBJOVRLLQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.42
Rot. Bonds7

About 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid

4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid (PubChem CID 115123124) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
PubChem CID115123124
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCCc1ccccc1Br
InChIInChI=1S/C12H16BrNO3/c13-11-4-2-1-3-9(11)5-6-14-8-10(15)7-12(16)17/h1-4,10,14-15H,5-8H2,(H,16,17)
InChIKeyXQPIRNBJOVRLLQ-UHFFFAOYSA-N
XLogP1.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
3-[2-(2-bromophenyl)ethylamino]propane-1,2-diol
CID 115122367
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
3-hydroxy-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 103239880
3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
CID 103238121
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
2-(2-bromophenyl)-N-(chloromethyl)ethanamine
CID 115263436
N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid (CID 115123124) is 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNCCc1ccccc1Br.
What is the InChIKey of 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid?
The InChIKey is XQPIRNBJOVRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-11-4-2-1-3-9(11)5-6-14-8-10(15)7-12(16)17/h1-4,10,14-15H,5-8H2,(H,16,17).
What are the key properties of 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid?
4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid has a molecular weight of 302.17 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 115123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).