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

C17H19NO2 — CID 43473283

IUPAC2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)11-18(2)12-15-5-3-4-6-16(15)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyBHFTUTLRFAGDRV-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.33
Rot. Bonds5

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

2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 43473283) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
PubChem CID43473283
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)11-18(2)12-15-5-3-4-6-16(15)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyBHFTUTLRFAGDRV-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid
CID 77081201
N-[(2-bromophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 55027528
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (CID 43473283) is 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is Cc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is BHFTUTLRFAGDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)11-18(2)12-15-5-3-4-6-16(15)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 43473283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).