2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid

C17H20N2O2 — CID 115378090

IUPAC2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(C)c(N(C)C)c2)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-8-14(17(20)21)15(9-11)18-13-7-6-12(2)16(10-13)19(3)4/h5-10,18H,1-4H3,(H,20,21)
InChIKeyRXZCFVZUHBCKSY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.81
Rot. Bonds4

About 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid

2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid (PubChem CID 115378090) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid
PubChem CID115378090
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(C)c(N(C)C)c2)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-8-14(17(20)21)15(9-11)18-13-7-6-12(2)16(10-13)19(3)4/h5-10,18H,1-4H3,(H,20,21)
InChIKeyRXZCFVZUHBCKSY-UHFFFAOYSA-N
XLogP3.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(dimethylamino)-4-methylphenyl]-2-hydroxy-5-methylbenzamide
CID 115377986
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
5-chloro-6-[3-(dimethylamino)-4-methylanilino]pyridine-3-carboxylic acid
CID 115378070
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728
N-[3-(dimethylamino)-4-methylphenyl]-2,2-dimethylpropanamide
CID 115379519
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
2,4-diamino-N-[3-(dimethylamino)-4-methylphenyl]benzamide
CID 115375793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid (CID 115378090) is 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Nc2ccc(C)c(N(C)C)c2)c1.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid?
The InChIKey is RXZCFVZUHBCKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-8-14(17(20)21)15(9-11)18-13-7-6-12(2)16(10-13)19(3)4/h5-10,18H,1-4H3,(H,20,21).
What are the key properties of 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid?
2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid is sourced from PubChem (CID 115378090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).