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

C13H18BrNO2 — CID 115220088

IUPAC4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
SMILESCC(CNCCc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-10(7-13(16)17)9-15-6-5-11-3-2-4-12(14)8-11/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17)
InChIKeyINOLIMBGOAMUAD-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.69
Rot. Bonds7

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

4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid (PubChem CID 115220088) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
PubChem CID115220088
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
SMILESCC(CNCCc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-10(7-13(16)17)9-15-6-5-11-3-2-4-12(14)8-11/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17)
InChIKeyINOLIMBGOAMUAD-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115203423
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
N-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
CID 108888425
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
1-[2-(3-bromophenyl)ethyl]-3-[1-(4-ethylphenyl)ethyl]urea
CID 108901615
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
CID 115241834
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 120537124
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid (CID 115220088) is 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid is CC(CNCCc1cccc(Br)c1)CC(=O)O.
What is the InChIKey of 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid?
The InChIKey is INOLIMBGOAMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10(7-13(16)17)9-15-6-5-11-3-2-4-12(14)8-11/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid?
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115220088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).