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

C16H29NO — CID 68969303

IUPAC(1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESCCN(CC)C1C=C2CCC[C@H](O)[C@@]2(C)[C@@H](C)C1
InChIInChI=1S/C16H29NO/c1-5-17(6-2)14-10-12(3)16(4)13(11-14)8-7-9-15(16)18/h11-12,14-15,18H,5-10H2,1-4H3/t12-,14?,15-,16-/m0/s1
InChIKeyZCXALNAQTGYTTB-GOQVETGVSA-N
MW251.41 g/mol
LogP3.21
Rot. Bonds3

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

(1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (PubChem CID 68969303) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
PubChem CID68969303
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESCCN(CC)C1C=C2CCC[C@H](O)[C@@]2(C)[C@@H](C)C1
InChIInChI=1S/C16H29NO/c1-5-17(6-2)14-10-12(3)16(4)13(11-14)8-7-9-15(16)18/h11-12,14-15,18H,5-10H2,1-4H3/t12-,14?,15-,16-/m0/s1
InChIKeyZCXALNAQTGYTTB-GOQVETGVSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.21
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)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (CID 68969303) is (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is CCN(CC)C1C=C2CCC[C@H](O)[C@@]2(C)[C@@H](C)C1.
What is the InChIKey of (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The InChIKey is ZCXALNAQTGYTTB-GOQVETGVSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-17(6-2)14-10-12(3)16(4)13(11-14)8-7-9-15(16)18/h11-12,14-15,18H,5-10H2,1-4H3/t12-,14?,15-,16-/m0/s1.
What are the key properties of (1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
(1S,8S,8aS)-6-(diethylamino)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol has a molecular weight of 251.41 g/mol, XLogP of 3.21, 3 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)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 68969303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).