3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid

C13H18BrNO2 — CID 79391958

IUPAC3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(NC(C)C(C)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-8(13(16)17)9(2)15-10(3)11-5-4-6-12(14)7-11/h4-10,15H,1-3H3,(H,16,17)
InChIKeyFJDBNQGZIJRSFQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.21
Rot. Bonds5

About 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid

3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid (PubChem CID 79391958) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
PubChem CID79391958
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(NC(C)C(C)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-8(13(16)17)9(2)15-10(3)11-5-4-6-12(14)7-11/h4-10,15H,1-3H3,(H,16,17)
InChIKeyFJDBNQGZIJRSFQ-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
(2S)-2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-phenylacetamide
CID 35643780
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
CID 56811839
N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine
CID 115708263
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dimethylpentan-3-amine
CID 112743237
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81382467
(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid (CID 79391958) is 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid is CC(NC(C)C(C)C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid?
The InChIKey is FJDBNQGZIJRSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(13(16)17)9(2)15-10(3)11-5-4-6-12(14)7-11/h4-10,15H,1-3H3,(H,16,17).
What are the key properties of 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid?
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79391958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).