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

C16H17NO2 — CID 17059873

IUPAC4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H17NO2/c1-11-5-3-4-6-14(11)10-17-15-9-13(16(18)19)8-7-12(15)2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyBPNUZNXXXOQNIK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.61
Rot. Bonds4

About 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid

4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid (PubChem CID 17059873) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
PubChem CID17059873
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H17NO2/c1-11-5-3-4-6-14(11)10-17-15-9-13(16(18)19)8-7-12(15)2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyBPNUZNXXXOQNIK-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

3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 17058333
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432295
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
CID 107445147

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid (CID 17059873) is 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid is Cc1ccccc1CNc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid?
The InChIKey is BPNUZNXXXOQNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-5-3-4-6-14(11)10-17-15-9-13(16(18)19)8-7-12(15)2/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid?
4-methyl-3-[(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 4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 17059873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).