5-propyl-3H-azepine

C9H13N — CID 90827207

IUPAC5-propyl-3H-azepine
SMILESCCCC1=CCC=NC=C1
InChIInChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h5-8H,2-4H2,1H3
InChIKeyDDSLCWBZYHGKGE-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds2

About 5-propyl-3H-azepine

5-propyl-3H-azepine (PubChem CID 90827207) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5-propyl-3H-azepine.

Molecular Properties

Compound Name5-propyl-3H-azepine
PubChem CID90827207
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5-propyl-3H-azepine
SMILESCCCC1=CCC=NC=C1
InChIInChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h5-8H,2-4H2,1H3
InChIKeyDDSLCWBZYHGKGE-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzazocine
CID 19879720
N-[(1Z,3E)-4-fluoro-2-propylhepta-1,3-dienyl]ethanimine
CID 129172083
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-Fluoro-3,5-dimethylazepine
CID 143462932
5-Fluoro-3,3-dimethylazepine
CID 143657985
(4E)-N-ethenyl-4-fluoro-6-methyl-2,3-dimethylidenehepta-4,6-dien-1-imine
CID 143759855
(Z,4Z)-N-(1-fluoroethenyl)-6-methyl-2,3-dimethylidenehepta-4,6-dien-1-imine
CID 145480550
(4E)-4-[(3Z,5Z)-7-fluoro-3-methyl-2-methylidenehepta-3,5-dienylidene]-3H-pyridine
CID 156341896
3-Fluoro-3,6-dimethylazepine
CID 178157715
2,5-dimethyl-3H-azepine
CID 11819081
(1Z,4Z,6Z)-3-benzazocine
CID 23636835
3,5-ditert-butyl-3H-azepine
CID 134891208

Frequently Asked Questions

What is the IUPAC name of 5-propyl-3H-azepine?
The IUPAC name of 5-propyl-3H-azepine (CID 90827207) is 5-propyl-3H-azepine.
What is the SMILES notation for 5-propyl-3H-azepine?
The canonical SMILES for 5-propyl-3H-azepine is CCCC1=CCC=NC=C1.
What is the InChIKey of 5-propyl-3H-azepine?
The InChIKey is DDSLCWBZYHGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h5-8H,2-4H2,1H3.
What are the key properties of 5-propyl-3H-azepine?
5-propyl-3H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3H-azepine is sourced from PubChem (CID 90827207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).