Octahydrobenzoquinoline

C13H17N — CID 67195051

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline
SMILESC1CC2CCC3C=CC=CC3=C2NC1
InChIInChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2
InChIKeyOHVAIUSHSXPOGH-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.90
Rot. Bonds

About Octahydrobenzoquinoline

Octahydrobenzoquinoline (PubChem CID 67195051) has the molecular formula C13H17N and a molecular weight of 187.28 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline.

Molecular Properties

Compound NameOctahydrobenzoquinoline
PubChem CID67195051
Molecular FormulaC13H17N
Molecular Weight187.28 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline
SMILESC1CC2CCC3C=CC=CC3=C2NC1
InChIInChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2
InChIKeyOHVAIUSHSXPOGH-UHFFFAOYSA-N
XLogP2.90
TPSA12.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Octahydrobenzo(f)quinoline
CID 67192496
1,2,3,4,4a,5,6,7-Octahydroquinoline
CID 17933009
10,13,14-Octahydrophenanthridine
CID 21863971
Hexahydroquinoline
CID 23352063
1,2,3,4,10a,10b-Hexahydrobenzo[f]isoquinoline
CID 53797068
Octahydrobenz[h]isoquinoline
CID 56633701
1-Methylenetetrahydroisoquinoline
CID 66925930
Hexahydroindeno-pyridine
CID 67018612
Octahydrobenzo[g]quinoline
CID 69368048
Octahydro-benz[g]isochinoline
CID 129648171
trans-Octahydrobenzo(f)quinoline
CID 129670051
trans-Octahydrobenzo[g]quinoline
CID 129712244

Frequently Asked Questions

What is the IUPAC name of Octahydrobenzoquinoline?
The IUPAC name of Octahydrobenzoquinoline (CID 67195051) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline.
What is the SMILES notation for Octahydrobenzoquinoline?
The canonical SMILES for Octahydrobenzoquinoline is C1CC2CCC3C=CC=CC3=C2NC1.
What is the InChIKey of Octahydrobenzoquinoline?
The InChIKey is OHVAIUSHSXPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2.
What are the key properties of Octahydrobenzoquinoline?
Octahydrobenzoquinoline has a molecular weight of 187.28 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Octahydrobenzoquinoline is sourced from PubChem (CID 67195051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).