3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine

C29H31NO3 — CID 11575832

IUPAC3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(Nc3ccccc3-c3ccccc3)CC2)OO1
InChIInChI=1S/C29H31NO3/c1-21-12-14-23(15-13-21)22(2)28-20-31-29(33-32-28)18-16-25(17-19-29)30-27-11-7-6-10-26(27)24-8-4-3-5-9-24/h3-15,25,28,30H,2,16-20H2,1H3
InChIKeyFLYSJVHQTRWTRS-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.77
Rot. Bonds5

About 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine

3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine (PubChem CID 11575832) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine
PubChem CID11575832
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(Nc3ccccc3-c3ccccc3)CC2)OO1
InChIInChI=1S/C29H31NO3/c1-21-12-14-23(15-13-21)22(2)28-20-31-29(33-32-28)18-16-25(17-19-29)30-27-11-7-6-10-26(27)24-8-4-3-5-9-24/h3-15,25,28,30H,2,16-20H2,1H3
InChIKeyFLYSJVHQTRWTRS-UHFFFAOYSA-N
XLogP6.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The IUPAC name of 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine (CID 11575832) is 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The canonical SMILES for 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine is C=C(c1ccc(C)cc1)C1COC2(CCC(Nc3ccccc3-c3ccccc3)CC2)OO1.
What is the InChIKey of 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The InChIKey is FLYSJVHQTRWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-21-12-14-23(15-13-21)22(2)28-20-31-29(33-32-28)18-16-25(17-19-29)30-27-11-7-6-10-26(27)24-8-4-3-5-9-24/h3-15,25,28,30H,2,16-20H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine?
3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine has a molecular weight of 441.57 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)ethenyl]-N-(2-phenylphenyl)-1,2,5-trioxaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 11575832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).