3-propyl-4H-azepine

C9H13N — CID 143099206

IUPAC3-propyl-4H-azepine
SMILESCCCC1=CN=CC=CC1
InChIInChI=1S/C9H13N/c1-2-5-9-6-3-4-7-10-8-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyHMFQNWUEEJIHMA-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds2

About 3-propyl-4H-azepine

3-propyl-4H-azepine (PubChem CID 143099206) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-propyl-4H-azepine.

Molecular Properties

Compound Name3-propyl-4H-azepine
PubChem CID143099206
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-propyl-4H-azepine
SMILESCCCC1=CN=CC=CC1
InChIInChI=1S/C9H13N/c1-2-5-9-6-3-4-7-10-8-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyHMFQNWUEEJIHMA-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

(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
CID 130243053
6-propyl-3H-azepine
CID 53671035
N,3-dimethylhex-2-en-1-imine
CID 73829296
3,7-dimethyl-4H-azepine
CID 89117434
4-ethyl-4H-azepine
CID 90736264
5-propyl-3H-azepine
CID 90827207
3-Methyl-4,5-dihydroazocine
CID 90842059
N-(2-methylbut-1-enyl)but-2-en-1-imine
CID 90904621
7-Methylidene-5,6-dihydro-2-benzazepine
CID 90989910
N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine
CID 91070586
N-(2-methylhexa-1,4-dienyl)ethanimine
CID 91148359
3-ethyl-N-methylpent-2-en-1-imine
CID 91211205

Frequently Asked Questions

What is the IUPAC name of 3-propyl-4H-azepine?
The IUPAC name of 3-propyl-4H-azepine (CID 143099206) is 3-propyl-4H-azepine.
What is the SMILES notation for 3-propyl-4H-azepine?
The canonical SMILES for 3-propyl-4H-azepine is CCCC1=CN=CC=CC1.
What is the InChIKey of 3-propyl-4H-azepine?
The InChIKey is HMFQNWUEEJIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-5-9-6-3-4-7-10-8-9/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 3-propyl-4H-azepine?
3-propyl-4H-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 3-propyl-4H-azepine is sourced from PubChem (CID 143099206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).