2-[2-[(3-methylanilino)methyl]phenyl]acetic acid

C16H17NO2 — CID 115461361

IUPAC2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
SMILESCc1cccc(NCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-12-5-4-8-15(9-12)17-11-14-7-3-2-6-13(14)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyVQFWRKJSCGKUEF-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid

2-[2-[(3-methylanilino)methyl]phenyl]acetic acid (PubChem CID 115461361) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
PubChem CID115461361
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
SMILESCc1cccc(NCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-12-5-4-8-15(9-12)17-11-14-7-3-2-6-13(14)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyVQFWRKJSCGKUEF-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
N-[(2-methoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 90483636
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2-[2-[[(2-methyl-4-pyridinyl)amino]methyl]phenyl]acetic acid
CID 113482465
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
3-methyl-N-[(2-methyl-3-pyridinyl)methyl]aniline
CID 115671114
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid (CID 115461361) is 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid is Cc1cccc(NCc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid?
The InChIKey is VQFWRKJSCGKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-5-4-8-15(9-12)17-11-14-7-3-2-6-13(14)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid?
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).