1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol

C20H27N3O — CID 91248802

About 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol

1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol (PubChem CID 91248802) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
• PubChem CID: 91248802
• Molecular Formula: C20H27N3O
• Molecular Weight: 325.46 g/mol
• Exact Mass: 325.22
• IUPAC Name: 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
• SMILES: CC1=C(C=Cc2cccc(CC(O)CN=[N+]=[N-])c2)C(C)(C)CCC1
• InChI: InChI=1S/C20H27N3O/c1-15-6-5-11-20(2,3)19(15)10-9-16-7-4-8-17(12-16)13-18(24)14-22-23-21/h4,7-10,12,18,24H,5-6,11,13-14H2,1-3H3
• InChIKey: BQBHBNBBOKXACC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 68.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?

The IUPAC name of 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol (CID 91248802) is 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol.

What is the SMILES notation for 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?

The canonical SMILES for 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol is CC1=C(C=Cc2cccc(CC(O)CN=[N+]=[N-])c2)C(C)(C)CCC1.

What is the InChIKey of 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?

The InChIKey is BQBHBNBBOKXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-6-5-11-20(2,3)19(15)10-9-16-7-4-8-17(12-16)13-18(24)14-22-23-21/h4,7-10,12,18,24H,5-6,11,13-14H2,1-3H3.

What are the key properties of 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?

1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol has a molecular weight of 325.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol is sourced from PubChem (CID 91248802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).