1,4,5,6,6a,10a-hexahydro-2-benzazocine

C11H15N — CID 91329462

IUPAC1,4,5,6,6a,10a-hexahydro-2-benzazocine
SMILESC1=CC2CCC/C=N\CC2C=C1
InChIInChI=1S/C11H15N/c1-2-7-11-9-12-8-4-3-6-10(11)5-1/h1-2,5,7-8,10-11H,3-4,6,9H2/b12-8-
InChIKeyMTMRVICSPQFYQN-WQLSENKSSA-N
MW161.25 g/mol
LogP2.60
Rot. Bonds

About 1,4,5,6,6a,10a-hexahydro-2-benzazocine

1,4,5,6,6a,10a-hexahydro-2-benzazocine (PubChem CID 91329462) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1,4,5,6,6a,10a-hexahydro-2-benzazocine.

Molecular Properties

Compound Name1,4,5,6,6a,10a-hexahydro-2-benzazocine
PubChem CID91329462
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1,4,5,6,6a,10a-hexahydro-2-benzazocine
SMILESC1=CC2CCC/C=N\CC2C=C1
InChIInChI=1S/C11H15N/c1-2-7-11-9-12-8-4-3-6-10(11)5-1/h1-2,5,7-8,10-11H,3-4,6,9H2/b12-8-
InChIKeyMTMRVICSPQFYQN-WQLSENKSSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 123941003
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CID 53805899
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
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
3-Azabicyclo[5.3.1]undeca-2,7,9-triene
CID 56976839
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
3,4,4a,5,6,8a-Hexahydroisoquinoline
CID 57198919

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,6a,10a-hexahydro-2-benzazocine?
The IUPAC name of 1,4,5,6,6a,10a-hexahydro-2-benzazocine (CID 91329462) is 1,4,5,6,6a,10a-hexahydro-2-benzazocine.
What is the SMILES notation for 1,4,5,6,6a,10a-hexahydro-2-benzazocine?
The canonical SMILES for 1,4,5,6,6a,10a-hexahydro-2-benzazocine is C1=CC2CCC/C=N\CC2C=C1.
What is the InChIKey of 1,4,5,6,6a,10a-hexahydro-2-benzazocine?
The InChIKey is MTMRVICSPQFYQN-WQLSENKSSA-N. The full InChI is InChI=1S/C11H15N/c1-2-7-11-9-12-8-4-3-6-10(11)5-1/h1-2,5,7-8,10-11H,3-4,6,9H2/b12-8-.
What are the key properties of 1,4,5,6,6a,10a-hexahydro-2-benzazocine?
1,4,5,6,6a,10a-hexahydro-2-benzazocine has a molecular weight of 161.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,6a,10a-hexahydro-2-benzazocine is sourced from PubChem (CID 91329462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).