3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid

C22H27NO2 — CID 11823937

IUPAC3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CNc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C22H27NO2/c1-21(2)10-11-22(3,4)19-12-15(8-9-18(19)21)14-23-17-7-5-6-16(13-17)20(24)25/h5-9,12-13,23H,10-11,14H2,1-4H3,(H,24,25)
InChIKeyFADLZXUXVIQSMQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.35
Rot. Bonds4

About 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid

3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid (PubChem CID 11823937) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
PubChem CID11823937
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CNc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C22H27NO2/c1-21(2)10-11-22(3,4)19-12-15(8-9-18(19)21)14-23-17-7-5-6-16(13-17)20(24)25/h5-9,12-13,23H,10-11,14H2,1-4H3,(H,24,25)
InChIKeyFADLZXUXVIQSMQ-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 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid (CID 11823937) is 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid is CC1(C)CCC(C)(C)c2cc(CNc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
The InChIKey is FADLZXUXVIQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21(2)10-11-22(3,4)19-12-15(8-9-18(19)21)14-23-17-7-5-6-16(13-17)20(24)25/h5-9,12-13,23H,10-11,14H2,1-4H3,(H,24,25).
What are the key properties of 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid?
3-[(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 3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 11823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).