3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid

C14H19BrClNO2 — CID 113471098

IUPAC3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrClNO2/c1-13(2,12(18)19)14(3,4)17-8-9-5-6-10(15)7-11(9)16/h5-7,17H,8H2,1-4H3,(H,18,19)
InChIKeyLXCIUROPKYIAAC-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.08
Rot. Bonds5

About 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 113471098) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID113471098
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrClNO2/c1-13(2,12(18)19)14(3,4)17-8-9-5-6-10(15)7-11(9)16/h5-7,17H,8H2,1-4H3,(H,18,19)
InChIKeyLXCIUROPKYIAAC-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic 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

3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
CID 171934642
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 104800425
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
N-[(4-bromo-2-chlorophenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119753670
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
N-[3-[(4-bromo-2-chlorophenyl)methylamino]-4-fluorophenyl]acetamide
CID 115868166
3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265100
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708043

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 113471098) is 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1ccc(Br)cc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is LXCIUROPKYIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-13(2,12(18)19)14(3,4)17-8-9-5-6-10(15)7-11(9)16/h5-7,17H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 348.67 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 113471098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).