4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid

C22H25NO2 — CID 70166821

IUPAC4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid
SMILESCC1=CCC(C)(C)c2cc(Nc3cc(C)ccc3C(=O)O)c(C)cc21
InChIInChI=1S/C22H25NO2/c1-13-6-7-16(21(24)25)20(10-13)23-19-12-18-17(11-15(19)3)14(2)8-9-22(18,4)5/h6-8,10-12,23H,9H2,1-5H3,(H,24,25)
InChIKeyCYTXIRHRUFVAMR-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.83
Rot. Bonds3

About 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid

4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid (PubChem CID 70166821) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid
PubChem CID70166821
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid
SMILESCC1=CCC(C)(C)c2cc(Nc3cc(C)ccc3C(=O)O)c(C)cc21
InChIInChI=1S/C22H25NO2/c1-13-6-7-16(21(24)25)20(10-13)23-19-12-18-17(11-15(19)3)14(2)8-9-22(18,4)5/h6-8,10-12,23H,9H2,1-5H3,(H,24,25)
InChIKeyCYTXIRHRUFVAMR-UHFFFAOYSA-N
XLogP5.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 91473877
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
CID 68957315
2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid
CID 115378090
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
CID 62710762
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid
CID 114256023
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid (CID 70166821) is 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid is CC1=CCC(C)(C)c2cc(Nc3cc(C)ccc3C(=O)O)c(C)cc21.
What is the InChIKey of 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The InChIKey is CYTXIRHRUFVAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-13-6-7-16(21(24)25)20(10-13)23-19-12-18-17(11-15(19)3)14(2)8-9-22(18,4)5/h6-8,10-12,23H,9H2,1-5H3,(H,24,25).
What are the key properties of 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid?
4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid has a molecular weight of 335.45 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 70166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).