2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine

C22H35NO — CID 155139004

IUPAC2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C)cc1)NCC1CCOCC1
InChIInChI=1S/C22H35NO/c1-17(2)14-21(23-16-19-10-12-24-13-11-19)15-22(4,5)20-8-6-18(3)7-9-20/h6-9,14,19,21,23H,10-13,15-16H2,1-5H3
InChIKeyUCYWXOOZIVACPR-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.01
Rot. Bonds7

About 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine

2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine (PubChem CID 155139004) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine.

Molecular Properties

Compound Name2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
PubChem CID155139004
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C)cc1)NCC1CCOCC1
InChIInChI=1S/C22H35NO/c1-17(2)14-21(23-16-19-10-12-24-13-11-19)15-22(4,5)20-8-6-18(3)7-9-20/h6-9,14,19,21,23H,10-13,15-16H2,1-5H3
InChIKeyUCYWXOOZIVACPR-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The IUPAC name of 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine (CID 155139004) is 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine.
What is the SMILES notation for 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The canonical SMILES for 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine is CC(C)=CC(CC(C)(C)c1ccc(C)cc1)NCC1CCOCC1.
What is the InChIKey of 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The InChIKey is UCYWXOOZIVACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-17(2)14-21(23-16-19-10-12-24-13-11-19)15-22(4,5)20-8-6-18(3)7-9-20/h6-9,14,19,21,23H,10-13,15-16H2,1-5H3.
What are the key properties of 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine has a molecular weight of 329.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(4-methylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine is sourced from PubChem (CID 155139004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).