2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid

C17H18BrNO2 — CID 42954019

IUPAC2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-3-7-14(8-4-12)16(17(20)21)19(2)11-13-5-9-15(18)10-6-13/h3-10,16H,11H2,1-2H3,(H,20,21)
InChIKeyJIAKBSVDWVJDQO-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.02
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid

2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid (PubChem CID 42954019) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
PubChem CID42954019
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-3-7-14(8-4-12)16(17(20)21)19(2)11-13-5-9-15(18)10-6-13/h3-10,16H,11H2,1-2H3,(H,20,21)
InChIKeyJIAKBSVDWVJDQO-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic 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

(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 8517511
2-(4-bromophenyl)-2-[methoxy(methyl)amino]acetic acid
CID 11219545
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
2-[4-(diethylaminomethyl)phenyl]-2-(dimethylamino)acetic acid
CID 84748828
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-amino-N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668214
2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 47000517
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95980534
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
2-[methyl-[(4-methylphenyl)methyl]amino]pentan-3-one
CID 64866924
N-[(4-bromophenyl)methyl]-2-hydroxy-N,5-dimethylbenzamide
CID 42987430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid (CID 42954019) is 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid is Cc1ccc(C(C(=O)O)N(C)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid?
The InChIKey is JIAKBSVDWVJDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-3-7-14(8-4-12)16(17(20)21)19(2)11-13-5-9-15(18)10-6-13/h3-10,16H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid?
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid has a molecular weight of 348.24 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 42954019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).