4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C22H39NO2 — CID 66838136

About 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 66838136) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
• PubChem CID: 66838136
• Molecular Formula: C22H39NO2
• Molecular Weight: 349.56 g/mol
• Exact Mass: 349.30
• IUPAC Name: 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
• SMILES: C=C1CCC2C(CN(C)C)C(C3(C)CCC(O)CC3CO)CCC12C
• InChI: InChI=1S/C22H39NO2/c1-15-6-7-19-18(13-23(4)5)20(9-11-21(15,19)2)22(3)10-8-17(25)12-16(22)14-24/h16-20,24-25H,1,6-14H2,2-5H3
• InChIKey: QEFFSKANKQWXIS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The IUPAC name of 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 66838136) is 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The canonical SMILES for 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CCC2C(CN(C)C)C(C3(C)CCC(O)CC3CO)CCC12C.

What is the InChIKey of 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The InChIKey is QEFFSKANKQWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-15-6-7-19-18(13-23(4)5)20(9-11-21(15,19)2)22(3)10-8-17(25)12-16(22)14-24/h16-20,24-25H,1,6-14H2,2-5H3.

What are the key properties of 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 349.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 66838136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).