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

C14H20BrNO2 — CID 117042440

IUPAC3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CN(C)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-5-6-12(15)7-11(10)9-16(4)14(2,3)8-13(17)18/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyWKIUJIGXMGYSBH-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.44
Rot. Bonds5

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

3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042440) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
PubChem CID117042440
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CN(C)C(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-5-6-12(15)7-11(10)9-16(4)14(2,3)8-13(17)18/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyWKIUJIGXMGYSBH-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 117042453
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
2-[(4-bromo-2-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882426
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154703
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
1-[(5-bromo-2-methylphenyl)methyl]-1,3-dimethylurea
CID 115169289
4-bromo-2-methyl-6-[[methyl(2-methylbutan-2-yl)amino]methyl]phenol
CID 112621866
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid (CID 117042440) is 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid is Cc1ccc(Br)cc1CN(C)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The InChIKey is WKIUJIGXMGYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-5-6-12(15)7-11(10)9-16(4)14(2,3)8-13(17)18/h5-7H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).