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

C16H17NO2 — CID 107111894

IUPAC3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1c(C)cccc1C(=O)O
InChIInChI=1S/C16H17NO2/c1-11-6-3-4-8-13(11)10-17-15-12(2)7-5-9-14(15)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyQJSIYIPVCPXBNQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.61
Rot. Bonds4

About 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid

3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid (PubChem CID 107111894) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
PubChem CID107111894
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1c(C)cccc1C(=O)O
InChIInChI=1S/C16H17NO2/c1-11-6-3-4-8-13(11)10-17-15-12(2)7-5-9-14(15)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyQJSIYIPVCPXBNQ-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-[(3-ethyl-2-pyridinyl)methylamino]-3-methylbenzoic acid
CID 107112351
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 107112314
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid (CID 107111894) is 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid is Cc1ccccc1CNc1c(C)cccc1C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid?
The InChIKey is QJSIYIPVCPXBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-6-3-4-8-13(11)10-17-15-12(2)7-5-9-14(15)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid?
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 107111894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).