2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid

C16H16BrNO2 — CID 107281987

IUPAC2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccccc1CN(C)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-3-4-6-12(11)10-18(2)13-7-8-14(16(19)20)15(17)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyMTBVEOJLHCJSAH-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.09
Rot. Bonds4

About 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid

2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid (PubChem CID 107281987) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid
PubChem CID107281987
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccccc1CN(C)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-3-4-6-12(11)10-18(2)13-7-8-14(16(19)20)15(17)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyMTBVEOJLHCJSAH-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N'-hydroxy-4-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
CID 107278600
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
4-[methyl-[(2-methylphenyl)methyl]amino]pyrimidine-5-carboxylic acid
CID 115148967
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
1-N,4-N-dimethyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 117041448
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
N,2,4-trimethyl-N-[(2-methylphenyl)methyl]benzamide
CID 134028537
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 61094065
6-[methyl-[(2-methylphenyl)methyl]amino]-1H-indole-2,3-dione
CID 61411647
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid (CID 107281987) is 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid is Cc1ccccc1CN(C)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid?
The InChIKey is MTBVEOJLHCJSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-5-3-4-6-12(11)10-18(2)13-7-8-14(16(19)20)15(17)9-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid?
2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl-[(2-methylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 107281987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).