5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C21H37NO3 — CID 66838182

IUPAC5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CNCCO)CCC12C
InChIInChI=1S/C21H37NO3/c1-14-4-5-17-19(25)18(7-9-20(14,17)2)21(3)8-6-16(24)12-15(21)13-22-10-11-23/h15-19,22-25H,1,4-13H2,2-3H3
InChIKeyLKEWQNBBSSFPFL-UHFFFAOYSA-N
MW351.53 g/mol
LogP2.48
Rot. Bonds5

About 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 66838182) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID66838182
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CNCCO)CCC12C
InChIInChI=1S/C21H37NO3/c1-14-4-5-17-19(25)18(7-9-20(14,17)2)21(3)8-6-16(24)12-15(21)13-22-10-11-23/h15-19,22-25H,1,4-13H2,2-3H3
InChIKeyLKEWQNBBSSFPFL-UHFFFAOYSA-N
XLogP2.48
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 66838182) is 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2C(O)C(C3(C)CCC(O)CC3CNCCO)CCC12C.
What is the InChIKey of 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is LKEWQNBBSSFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-14-4-5-17-19(25)18(7-9-20(14,17)2)21(3)8-6-16(24)12-15(21)13-22-10-11-23/h15-19,22-25H,1,4-13H2,2-3H3.
What are the key properties of 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 351.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 66838182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).