4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid

C15H22BrNO2 — CID 115220126

IUPAC4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CC(C)CC(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(8-15(18)19)10-17(3)7-6-13-9-14(16)5-4-12(13)2/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,19)
InChIKeyJSQIWOMAABBEOB-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 115220126) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID115220126
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CC(C)CC(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(8-15(18)19)10-17(3)7-6-13-9-14(16)5-4-12(13)2/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,19)
InChIKeyJSQIWOMAABBEOB-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N'-methyloxamide
CID 115192249
N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
CID 115188674
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 115220126) is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid is Cc1ccc(Br)cc1CCN(C)CC(C)CC(=O)O.
What is the InChIKey of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is JSQIWOMAABBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(8-15(18)19)10-17(3)7-6-13-9-14(16)5-4-12(13)2/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 328.25 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115220126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).