2,6,9,9a-tetrahydro-1H-3-benzazepine

C10H13N — CID 54031920

IUPAC2,6,9,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CCC2CCN=CC=C2C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-2,5,7,10H,3-4,6,8H2
InChIKeyAUYSTPHLVHLVND-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.35
Rot. Bonds

About 2,6,9,9a-tetrahydro-1H-3-benzazepine

2,6,9,9a-tetrahydro-1H-3-benzazepine (PubChem CID 54031920) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 2,6,9,9a-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name2,6,9,9a-tetrahydro-1H-3-benzazepine
PubChem CID54031920
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name2,6,9,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CCC2CCN=CC=C2C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-2,5,7,10H,3-4,6,8H2
InChIKeyAUYSTPHLVHLVND-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-[(5E,7Z)-6-fluorodeca-5,7,9-trien-3-yl]-2,3-dihydropyridine
CID 89431580
2-fluoro-2-methyl-4-propan-2-yl-3H-pyridine
CID 135127173
3-(Cyclopropylmethyl)-2-fluoro-2,3-dihydropyridine
CID 164087219
N-[(E)-Methyl](phenyl)-N-[(E)-2-propenylidene]methanaminium
CID 137349817
3-Aza-bicyclo[3.2.1]octa-3,6-diene
CID 86038673
2,2',3,3',4',5'-Hexa-hydro-3,4'-bipyridine
CID 129759174
3,4,4a,7-Tetrahydroisoquinoline
CID 53727755
5,6,7,7a-tetrahydro-1H-isoindole
CID 53791560
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236

Frequently Asked Questions

What is the IUPAC name of 2,6,9,9a-tetrahydro-1H-3-benzazepine?
The IUPAC name of 2,6,9,9a-tetrahydro-1H-3-benzazepine (CID 54031920) is 2,6,9,9a-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 2,6,9,9a-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 2,6,9,9a-tetrahydro-1H-3-benzazepine is C1=CCC2CCN=CC=C2C1.
What is the InChIKey of 2,6,9,9a-tetrahydro-1H-3-benzazepine?
The InChIKey is AUYSTPHLVHLVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-2,5,7,10H,3-4,6,8H2.
What are the key properties of 2,6,9,9a-tetrahydro-1H-3-benzazepine?
2,6,9,9a-tetrahydro-1H-3-benzazepine has a molecular weight of 147.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,9a-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 54031920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).