(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol

C13H25NO — CID 22828499

IUPAC(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
SMILESCCCCN1CCC[C@H]2CC[C@H](O)C[C@@H]21
InChIInChI=1S/C13H25NO/c1-2-3-8-14-9-4-5-11-6-7-12(15)10-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyIQWCNIATYLFDKW-AVGNSLFASA-N
MW211.35 g/mol
LogP2.41
Rot. Bonds3

About (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol

(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol (PubChem CID 22828499) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol.

Molecular Properties

Compound Name(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
PubChem CID22828499
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
SMILESCCCCN1CCC[C@H]2CC[C@H](O)C[C@@H]21
InChIInChI=1S/C13H25NO/c1-2-3-8-14-9-4-5-11-6-7-12(15)10-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyIQWCNIATYLFDKW-AVGNSLFASA-N
XLogP2.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol with MolForge

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Related Compounds

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(2S,3R)-1-butyl-3-chloro-2-methylpiperidine
CID 10965290
1-butyl-3-chloro-2-methylpiperidine
CID 85348788
(2R,3R)-1-butyl-3-chloro-2-methylpiperidine
CID 10997802
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
1-butyl-2-cyclopropylpiperazine
CID 64833159
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
1-butylpyrrolidin-2-amine
CID 152748191
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)hexan-3-ol
CID 106802440
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The IUPAC name of (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol (CID 22828499) is (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol.
What is the SMILES notation for (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The canonical SMILES for (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol is CCCCN1CCC[C@H]2CC[C@H](O)C[C@@H]21.
What is the InChIKey of (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The InChIKey is IQWCNIATYLFDKW-AVGNSLFASA-N. The full InChI is InChI=1S/C13H25NO/c1-2-3-8-14-9-4-5-11-6-7-12(15)10-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol has a molecular weight of 211.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol is sourced from PubChem (CID 22828499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).