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

C22H27NO2 — CID 14850594

IUPAC4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CNc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H27NO2/c1-21(2)11-12-22(3,4)19-13-15(5-10-18(19)21)14-23-17-8-6-16(7-9-17)20(24)25/h5-10,13,23H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyZONOWDVIRCJSQT-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.35
Rot. Bonds4

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

4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid (PubChem CID 14850594) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
PubChem CID14850594
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CNc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H27NO2/c1-21(2)11-12-22(3,4)19-13-15(5-10-18(19)21)14-23-17-8-6-16(7-9-17)20(24)25/h5-10,13,23H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyZONOWDVIRCJSQT-UHFFFAOYSA-N
XLogP5.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid (CID 14850594) is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid is CC1(C)CCC(C)(C)c2cc(CNc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The InChIKey is ZONOWDVIRCJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21(2)11-12-22(3,4)19-13-15(5-10-18(19)21)14-23-17-8-6-16(7-9-17)20(24)25/h5-10,13,23H,11-12,14H2,1-4H3,(H,24,25).
What are the key properties of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid has a molecular weight of 337.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 14850594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).