3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid

C18H21NO2 — CID 114485374

IUPAC3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C18H21NO2/c1-13-4-6-15(7-5-13)11-19(3)12-17-9-8-16(18(20)21)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyHVGAGEIFVJBZCV-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.63
Rot. Bonds5

About 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid

3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 114485374) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
PubChem CID114485374
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C18H21NO2/c1-13-4-6-15(7-5-13)11-19(3)12-17-9-8-16(18(20)21)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyHVGAGEIFVJBZCV-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-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
[4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213236
4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
CID 114485450
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
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
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (CID 114485374) is 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is Cc1ccc(CN(C)Cc2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is HVGAGEIFVJBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-4-6-15(7-5-13)11-19(3)12-17-9-8-16(18(20)21)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]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 3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 114485374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).