5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C20H35NO2 — CID 66838117

IUPAC5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(CC)CCC(O)CC3CN)CCC12C
InChIInChI=1S/C20H35NO2/c1-4-20(10-7-15(22)11-14(20)12-21)17-8-9-19(3)13(2)5-6-16(19)18(17)23/h14-18,22-23H,2,4-12,21H2,1,3H3
InChIKeyCVXZUJKVPQCBCZ-UHFFFAOYSA-N
MW321.50 g/mol
LogP3.25
Rot. Bonds3

About 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 66838117) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID66838117
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(CC)CCC(O)CC3CN)CCC12C
InChIInChI=1S/C20H35NO2/c1-4-20(10-7-15(22)11-14(20)12-21)17-8-9-19(3)13(2)5-6-16(19)18(17)23/h14-18,22-23H,2,4-12,21H2,1,3H3
InChIKeyCVXZUJKVPQCBCZ-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 66838117) is 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2C(O)C(C3(CC)CCC(O)CC3CN)CCC12C.
What is the InChIKey of 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is CVXZUJKVPQCBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-4-20(10-7-15(22)11-14(20)12-21)17-8-9-19(3)13(2)5-6-16(19)18(17)23/h14-18,22-23H,2,4-12,21H2,1,3H3.
What are the key properties of 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 321.50 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 66838117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).