(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

C19H29NO — CID 90678172

IUPAC(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESCC(C)N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1
InChIInChI=1S/C19H29NO/c1-14(2)20-18-12-15-8-6-7-9-16(15)13-19(18,21)17-10-4-3-5-11-17/h3-5,10-11,14-16,18,20-21H,6-9,12-13H2,1-2H3/t15-,16-,18+,19-/m0/s1
InChIKeyLIAYKOWSPMCNGJ-DKKFBQAASA-N
MW287.45 g/mol
LogP3.84
Rot. Bonds3

About (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (PubChem CID 90678172) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
PubChem CID90678172
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESCC(C)N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1
InChIInChI=1S/C19H29NO/c1-14(2)20-18-12-15-8-6-7-9-16(15)13-19(18,21)17-10-4-3-5-11-17/h3-5,10-11,14-16,18,20-21H,6-9,12-13H2,1-2H3/t15-,16-,18+,19-/m0/s1
InChIKeyLIAYKOWSPMCNGJ-DKKFBQAASA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The IUPAC name of (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (CID 90678172) is (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The canonical SMILES for (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is CC(C)N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1.
What is the InChIKey of (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The InChIKey is LIAYKOWSPMCNGJ-DKKFBQAASA-N. The full InChI is InChI=1S/C19H29NO/c1-14(2)20-18-12-15-8-6-7-9-16(15)13-19(18,21)17-10-4-3-5-11-17/h3-5,10-11,14-16,18,20-21H,6-9,12-13H2,1-2H3/t15-,16-,18+,19-/m0/s1.
What are the key properties of (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
(2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol has a molecular weight of 287.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,8aS)-2-phenyl-3-(propan-2-ylamino)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 90678172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).