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

C14H20BrNO2 — CID 115218797

IUPAC4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CCCC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyNLEKBLPWRGOGDW-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.10
Rot. Bonds7

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

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid (PubChem CID 115218797) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
PubChem CID115218797
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CCCC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyNLEKBLPWRGOGDW-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.10
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-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N'-methyloxamide
CID 115192249
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
CID 115163850

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid (CID 115218797) is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid is Cc1ccc(Br)cc1CCN(C)CCCC(=O)O.
What is the InChIKey of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is NLEKBLPWRGOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid?
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.10, 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]butanoic acid is sourced from PubChem (CID 115218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).