4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid

C18H21NO2 — CID 61481680

IUPAC4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCc1ccc(C)c(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-13-4-5-14(2)17(10-13)12-19(3)11-15-6-8-16(9-7-15)18(20)21/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyOYJUBCMZLJUDRM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.63
Rot. Bonds5

About 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid

4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 61481680) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID61481680
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCc1ccc(C)c(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-13-4-5-14(2)17(10-13)12-19(3)11-15-6-8-16(9-7-15)18(20)21/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyOYJUBCMZLJUDRM-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
CID 61481760
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
CID 102877423
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 65056095

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid (CID 61481680) is 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid is Cc1ccc(C)c(CN(C)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is OYJUBCMZLJUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-4-5-14(2)17(10-13)12-19(3)11-15-6-8-16(9-7-15)18(20)21/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid?
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61481680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).