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

C16H17NO2 — CID 3471032

IUPAC4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyRPQHQYYVVSTNRL-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.98
Rot. Bonds5

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

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid (PubChem CID 3471032) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
PubChem CID3471032
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyRPQHQYYVVSTNRL-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
4-[[(2-methylphenyl)methylamino]methyl]phenol
CID 39247073
1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 4724057
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030739
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 8898296
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
CID 122033305
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
N-[(2-methylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 47052632

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid (CID 3471032) is 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid is Cc1ccccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is RPQHQYYVVSTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid?
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 3471032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).