(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

C18H31NO — CID 68966775

IUPAC(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESC=CC[C@@]12C(=CC(N(CC)CC)C[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C18H31NO/c1-5-11-18-14(4)12-16(19(6-2)7-3)13-15(18)9-8-10-17(18)20/h5,13-14,16-17,20H,1,6-12H2,2-4H3/t14-,16?,17-,18-/m0/s1
InChIKeyPMMZAMZUEHUSTJ-NDUHQTEVSA-N
MW277.45 g/mol
LogP3.77
Rot. Bonds5

About (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (PubChem CID 68966775) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
PubChem CID68966775
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESC=CC[C@@]12C(=CC(N(CC)CC)C[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C18H31NO/c1-5-11-18-14(4)12-16(19(6-2)7-3)13-15(18)9-8-10-17(18)20/h5,13-14,16-17,20H,1,6-12H2,2-4H3/t14-,16?,17-,18-/m0/s1
InChIKeyPMMZAMZUEHUSTJ-NDUHQTEVSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.77
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 (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (CID 68966775) is (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is C=CC[C@@]12C(=CC(N(CC)CC)C[C@@H]1C)CCC[C@@H]2O.
What is the InChIKey of (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The InChIKey is PMMZAMZUEHUSTJ-NDUHQTEVSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-11-18-14(4)12-16(19(6-2)7-3)13-15(18)9-8-10-17(18)20/h5,13-14,16-17,20H,1,6-12H2,2-4H3/t14-,16?,17-,18-/m0/s1.
What are the key properties of (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
(1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol has a molecular weight of 277.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,8aS)-6-(diethylamino)-8-methyl-8a-prop-2-enyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 68966775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).