4-(3,4-dimethylanilino)-3-methylbenzoic acid

C16H17NO2 — CID 63538637

IUPAC4-(3,4-dimethylanilino)-3-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2C)cc1C
InChIInChI=1S/C16H17NO2/c1-10-4-6-14(9-11(10)2)17-15-7-5-13(16(18)19)8-12(15)3/h4-9,17H,1-3H3,(H,18,19)
InChIKeyGYYONLLAYPKJBK-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.05
Rot. Bonds3

About 4-(3,4-dimethylanilino)-3-methylbenzoic acid

4-(3,4-dimethylanilino)-3-methylbenzoic acid (PubChem CID 63538637) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-3-methylbenzoic acid
PubChem CID63538637
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-(3,4-dimethylanilino)-3-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2C)cc1C
InChIInChI=1S/C16H17NO2/c1-10-4-6-14(9-11(10)2)17-15-7-5-13(16(18)19)8-12(15)3/h4-9,17H,1-3H3,(H,18,19)
InChIKeyGYYONLLAYPKJBK-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(3-ethynylanilino)-3-methylbenzoic acid
CID 63212246
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-(3-ethoxyanilino)-3-methylbenzoic acid
CID 63212509
4-[3-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212426
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid
CID 81269730
4-N-(2,4-dimethylphenyl)-1-N-(3,4-dimethylphenyl)benzene-1,4-diamine
CID 101290973
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(3,4-dimethylanilino)-3-methylbenzoic acid (CID 63538637) is 4-(3,4-dimethylanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3,4-dimethylanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3,4-dimethylanilino)-3-methylbenzoic acid is Cc1ccc(Nc2ccc(C(=O)O)cc2C)cc1C.
What is the InChIKey of 4-(3,4-dimethylanilino)-3-methylbenzoic acid?
The InChIKey is GYYONLLAYPKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-4-6-14(9-11(10)2)17-15-7-5-13(16(18)19)8-12(15)3/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 4-(3,4-dimethylanilino)-3-methylbenzoic acid?
4-(3,4-dimethylanilino)-3-methylbenzoic acid has a molecular weight of 255.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-3-methylbenzoic acid is sourced from PubChem (CID 63538637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).