2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid

C22H21NO2 — CID 68963998

IUPAC2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
SMILESCc1ccccc1Nc1cc(CCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H21NO2/c1-16-7-5-6-10-20(16)23-21-15-18(13-14-19(21)22(24)25)12-11-17-8-3-2-4-9-17/h2-10,13-15,23H,11-12H2,1H3,(H,24,25)
InChIKeySHQTXUSTNBXFPT-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.22
Rot. Bonds6

About 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid

2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid (PubChem CID 68963998) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
PubChem CID68963998
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
SMILESCc1ccccc1Nc1cc(CCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H21NO2/c1-16-7-5-6-10-20(16)23-21-15-18(13-14-19(21)22(24)25)12-11-17-8-3-2-4-9-17/h2-10,13-15,23H,11-12H2,1H3,(H,24,25)
InChIKeySHQTXUSTNBXFPT-UHFFFAOYSA-N
XLogP5.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
CID 68957315
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-(3-hydroxyphenyl)-2-(2-methylanilino)benzoic acid
CID 68962733
2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
CID 160840316
N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 91442408
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198
4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid
CID 143291696

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid (CID 68963998) is 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid is Cc1ccccc1Nc1cc(CCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid?
The InChIKey is SHQTXUSTNBXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-16-7-5-6-10-20(16)23-21-15-18(13-14-19(21)22(24)25)12-11-17-8-3-2-4-9-17/h2-10,13-15,23H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid?
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 68963998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).