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

C14H20BrNO3 — CID 115123144

IUPAC4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CC(O)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-10-3-4-12(15)7-11(10)5-6-16(2)9-13(17)8-14(18)19/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyLRPHBNTVSBMOIM-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.07
Rot. Bonds7

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

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid (PubChem CID 115123144) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
PubChem CID115123144
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1CCN(C)CC(O)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-10-3-4-12(15)7-11(10)5-6-16(2)9-13(17)8-14(18)19/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyLRPHBNTVSBMOIM-UHFFFAOYSA-N
XLogP2.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N'-methyloxamide
CID 115192249
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
CID 115188674

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid (CID 115123144) is 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid is Cc1ccc(Br)cc1CCN(C)CC(O)CC(=O)O.
What is the InChIKey of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid?
The InChIKey is LRPHBNTVSBMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10-3-4-12(15)7-11(10)5-6-16(2)9-13(17)8-14(18)19/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid?
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid has a molecular weight of 330.22 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 115123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).