2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid

C14H19BrFNO2 — CID 122073113

IUPAC2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-9(2)5-11(14(18)19)8-17-7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11,17H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyDFZBMTPOJGNYDE-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.42
Rot. Bonds7

About 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073113) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073113
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-9(2)5-11(14(18)19)8-17-7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11,17H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyDFZBMTPOJGNYDE-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073363
1-[(2-bromo-4-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103793048
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073113) is 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is DFZBMTPOJGNYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-9(2)5-11(14(18)19)8-17-7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11,17H,5,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 332.21 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).