2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid

C13H17BrClNO2 — CID 82773931

IUPAC2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
SMILESCC(NC(C(=O)O)C(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-7(2)12(13(17)18)16-8(3)10-5-4-9(14)6-11(10)15/h4-8,12,16H,1-3H3,(H,17,18)
InChIKeyGRJUVBCCCIVQLD-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.86
Rot. Bonds5

About 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid

2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid (PubChem CID 82773931) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
PubChem CID82773931
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
SMILESCC(NC(C(=O)O)C(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-7(2)12(13(17)18)16-8(3)10-5-4-9(14)6-11(10)15/h4-8,12,16H,1-3H3,(H,17,18)
InChIKeyGRJUVBCCCIVQLD-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-phenylacetic acid
CID 82775621
3-(4-bromo-2-chlorophenyl)-2-methylbutanoic acid
CID 130917890
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
2-[1-(2,4-dibromophenyl)ethylamino]-3-methylbutanamide
CID 106344290
1-(4-bromo-2-chlorophenyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 82774817
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
1-(4-bromo-2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82774226
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide
CID 67796278
(1S)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82773741
N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid (CID 82773931) is 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid is CC(NC(C(=O)O)C(C)C)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid?
The InChIKey is GRJUVBCCCIVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-7(2)12(13(17)18)16-8(3)10-5-4-9(14)6-11(10)15/h4-8,12,16H,1-3H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid?
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 82773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).