4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid

C22H27NO2 — CID 10337160

IUPAC4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27NO2/c1-21(2)12-13-22(3,4)19-14-17(10-11-18(19)21)23(5)16-8-6-15(7-9-16)20(24)25/h6-11,14H,12-13H2,1-5H3,(H,24,25)
InChIKeyHATHCUUYHJQEAP-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.50
Rot. Bonds3

About 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid

4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (PubChem CID 10337160) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
PubChem CID10337160
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27NO2/c1-21(2)12-13-22(3,4)19-14-17(10-11-18(19)21)23(5)16-8-6-15(7-9-16)20(24)25/h6-11,14H,12-13H2,1-5H3,(H,24,25)
InChIKeyHATHCUUYHJQEAP-UHFFFAOYSA-N
XLogP5.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (CID 10337160) is 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The InChIKey is HATHCUUYHJQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21(2)12-13-22(3,4)19-14-17(10-11-18(19)21)23(5)16-8-6-15(7-9-16)20(24)25/h6-11,14H,12-13H2,1-5H3,(H,24,25).
What are the key properties of 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid has a molecular weight of 337.46 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 10337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).