4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid

C14H18BrNO3 — CID 115164853

IUPAC4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,8-12(17)18)13(19)16(3)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyASDYXXCWBBQYDD-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.91
Rot. Bonds5

About 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid

4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 115164853) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID115164853
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,8-12(17)18)13(19)16(3)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyASDYXXCWBBQYDD-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic 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

N-[(4-bromophenyl)methyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62835487
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-bromophenyl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 60731305
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 119680480
N-[(4-bromophenyl)methyl]-N,2-dimethyl-2-piperidin-3-ylpropanamide
CID 83034269
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide
CID 138045935

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid (CID 115164853) is 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid is CN(Cc1ccc(Br)cc1)C(=O)C(C)(C)CC(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ASDYXXCWBBQYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,8-12(17)18)13(19)16(3)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid?
4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 115164853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).