(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

C22H33NO — CID 68964431

IUPAC(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESCCN(CC)C1CC[C@@]2(Cc3ccccc3)C(=C1C)CCC[C@@H]2O
InChIInChI=1S/C22H33NO/c1-4-23(5-2)20-14-15-22(16-18-10-7-6-8-11-18)19(17(20)3)12-9-13-21(22)24/h6-8,10-11,20-21,24H,4-5,9,12-16H2,1-3H3/t20?,21-,22+/m0/s1
InChIKeyQTJYQMJGFZSRRX-JTGIGXABSA-N
MW327.51 g/mol
LogP4.58
Rot. Bonds5

About (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (PubChem CID 68964431) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
PubChem CID68964431
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESCCN(CC)C1CC[C@@]2(Cc3ccccc3)C(=C1C)CCC[C@@H]2O
InChIInChI=1S/C22H33NO/c1-4-23(5-2)20-14-15-22(16-18-10-7-6-8-11-18)19(17(20)3)12-9-13-21(22)24/h6-8,10-11,20-21,24H,4-5,9,12-16H2,1-3H3/t20?,21-,22+/m0/s1
InChIKeyQTJYQMJGFZSRRX-JTGIGXABSA-N
XLogP4.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.58
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,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (CID 68964431) is (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is CCN(CC)C1CC[C@@]2(Cc3ccccc3)C(=C1C)CCC[C@@H]2O.
What is the InChIKey of (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
The InChIKey is QTJYQMJGFZSRRX-JTGIGXABSA-N. The full InChI is InChI=1S/C22H33NO/c1-4-23(5-2)20-14-15-22(16-18-10-7-6-8-11-18)19(17(20)3)12-9-13-21(22)24/h6-8,10-11,20-21,24H,4-5,9,12-16H2,1-3H3/t20?,21-,22+/m0/s1.
What are the key properties of (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?
(1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol has a molecular weight of 327.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-8a-benzyl-6-(diethylamino)-5-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 68964431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).