3,4,5,5a,6,9-hexahydro-2H-1-benzazepine

C10H15N — CID 57190739

IUPAC3,4,5,5a,6,9-hexahydro-2H-1-benzazepine
SMILESC1=CCC2CCCCN=C2C1
InChIInChI=1S/C10H15N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,9H,3-8H2
InChIKeyNMDYERPLTKBARZ-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.58
Rot. Bonds

About 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine

3,4,5,5a,6,9-hexahydro-2H-1-benzazepine (PubChem CID 57190739) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine.

Molecular Properties

Compound Name3,4,5,5a,6,9-hexahydro-2H-1-benzazepine
PubChem CID57190739
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3,4,5,5a,6,9-hexahydro-2H-1-benzazepine
SMILESC1=CCC2CCCCN=C2C1
InChIInChI=1S/C10H15N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,9H,3-8H2
InChIKeyNMDYERPLTKBARZ-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 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine?
The IUPAC name of 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine (CID 57190739) is 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine.
What is the SMILES notation for 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine?
The canonical SMILES for 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine is C1=CCC2CCCCN=C2C1.
What is the InChIKey of 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine?
The InChIKey is NMDYERPLTKBARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,9H,3-8H2.
What are the key properties of 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine?
3,4,5,5a,6,9-hexahydro-2H-1-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 3,4,5,5a,6,9-hexahydro-2H-1-benzazepine is sourced from PubChem (CID 57190739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).