3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine

C31H42N2O3 — CID 3095485

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.Cc1ccc2nc3c(c(N)c2c1)CCCC3
InChIInChI=1S/C17H26O3.C14H16N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h9-10,20H,7-8H2,1-6H3,(H,18,19);6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyYKKUXIIYTDVFOI-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.01
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 3095485) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID3095485
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.Cc1ccc2nc3c(c(N)c2c1)CCCC3
InChIInChI=1S/C17H26O3.C14H16N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h9-10,20H,7-8H2,1-6H3,(H,18,19);6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyYKKUXIIYTDVFOI-UHFFFAOYSA-N
XLogP7.01
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine (CID 3095485) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.Cc1ccc2nc3c(c(N)c2c1)CCCC3.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is YKKUXIIYTDVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C14H16N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h9-10,20H,7-8H2,1-6H3,(H,18,19);6-8H,2-5H2,1H3,(H2,15,16).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 490.69 g/mol, XLogP of 7.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 3095485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).