1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine

C15H17N — CID 91186536

IUPAC1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine
SMILESC1=c2ccccc2=CC2CC/N=C\CCC12
InChIInChI=1S/C15H17N/c1-2-5-13-11-15-7-9-16-8-3-6-14(15)10-12(13)4-1/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/b16-8-
InChIKeyQBGIANCQKJYRHU-PXNMLYILSA-N
MW211.31 g/mol
LogP1.75
Rot. Bonds

About 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine

1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine (PubChem CID 91186536) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine.

Molecular Properties

Compound Name1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine
PubChem CID91186536
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine
SMILESC1=c2ccccc2=CC2CC/N=C\CCC12
InChIInChI=1S/C15H17N/c1-2-5-13-11-15-7-9-16-8-3-6-14(15)10-12(13)4-1/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/b16-8-
InChIKeyQBGIANCQKJYRHU-PXNMLYILSA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 53805899
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
3-Azabicyclo[5.3.1]undeca-2,7,9-triene
CID 56976839

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine?
The IUPAC name of 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine (CID 91186536) is 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine.
What is the SMILES notation for 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine?
The canonical SMILES for 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine is C1=c2ccccc2=CC2CC/N=C\CCC12.
What is the InChIKey of 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine?
The InChIKey is QBGIANCQKJYRHU-PXNMLYILSA-N. The full InChI is InChI=1S/C15H17N/c1-2-5-13-11-15-7-9-16-8-3-6-14(15)10-12(13)4-1/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/b16-8-.
What are the key properties of 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine?
1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine has a molecular weight of 211.31 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,6a,12a-hexahydrobenzo[i][3]benzazocine is sourced from PubChem (CID 91186536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).