1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline

C13H17N — CID 67192496

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline
SMILESC1=CC2=C3CCCNC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4-5,10,13-14H,3,6-9H2
InChIKeyUNEGVVFVYBAGHI-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.57
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline

1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline (PubChem CID 67192496) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline
PubChem CID67192496
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline
SMILESC1=CC2=C3CCCNC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4-5,10,13-14H,3,6-9H2
InChIKeyUNEGVVFVYBAGHI-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Hexadiline
CID 219119
Octahydroisoquinoline
CID 17803259
Octahydrophenanthridine
CID 21749135
1,2,3,4,10a,10b-Hexahydrobenzo[f]isoquinoline
CID 53797068
Hexahydroisoquinoline
CID 54394851
Octahydrobenz[h]isoquinoline
CID 56633701
Octahydrobenzoquinoline
CID 67195051
Octahydrobenzo[g]quinoline
CID 69368048
Hexahydrobenzo[f]quinoline
CID 88521331
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 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline (CID 67192496) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline is C1=CC2=C3CCCNC3CCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline?
The InChIKey is UNEGVVFVYBAGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-2,4-5,10,13-14H,3,6-9H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline?
1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline has a molecular weight of 187.29 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrobenzo[f]quinoline is sourced from PubChem (CID 67192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).