2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid

C17H19NO3 — CID 61418111

IUPAC2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-18(11-13-7-9-15(21-2)10-8-13)12-14-5-3-4-6-16(14)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyCTKHOOYZXAFDJE-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.03
Rot. Bonds6

About 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid

2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 61418111) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID61418111
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-18(11-13-7-9-15(21-2)10-8-13)12-14-5-3-4-6-16(14)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyCTKHOOYZXAFDJE-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methylamino]methyl]benzoic acid
CID 72551589
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
CID 166300224
1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79396292
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]benzoic acid
CID 2310232
2-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-2-(2-phenylacetyl)hydrazinyl]methyl]benzoic acid
CID 10502224
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid (CID 61418111) is 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid is COc1ccc(CN(C)Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is CTKHOOYZXAFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18(11-13-7-9-15(21-2)10-8-13)12-14-5-3-4-6-16(14)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid?
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61418111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).