4,6,7,8,9,9a-hexahydro-3H-2-benzazepine

C10H15N — CID 67535755

IUPAC4,6,7,8,9,9a-hexahydro-3H-2-benzazepine
SMILESC1=NCCC=C2CCCCC12
InChIInChI=1S/C10H15N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h6,8,10H,1-5,7H2
InChIKeyRUPITKRRIOKVGC-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.58
Rot. Bonds

About 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine

4,6,7,8,9,9a-hexahydro-3H-2-benzazepine (PubChem CID 67535755) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine.

Molecular Properties

Compound Name4,6,7,8,9,9a-hexahydro-3H-2-benzazepine
PubChem CID67535755
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name4,6,7,8,9,9a-hexahydro-3H-2-benzazepine
SMILESC1=NCCC=C2CCCCC12
InChIInChI=1S/C10H15N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h6,8,10H,1-5,7H2
InChIKeyRUPITKRRIOKVGC-UHFFFAOYSA-N
XLogP2.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine?
The IUPAC name of 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine (CID 67535755) is 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine.
What is the SMILES notation for 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine?
The canonical SMILES for 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine is C1=NCCC=C2CCCCC12.
What is the InChIKey of 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine?
The InChIKey is RUPITKRRIOKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h6,8,10H,1-5,7H2.
What are the key properties of 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine?
4,6,7,8,9,9a-hexahydro-3H-2-benzazepine has a molecular weight of 149.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8,9,9a-hexahydro-3H-2-benzazepine is sourced from PubChem (CID 67535755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).