2-propyl-3H-azepine

C9H13N — CID 14610138

IUPAC2-propyl-3H-azepine
SMILESCCCC1=NC=CC=CC1
InChIInChI=1S/C9H13N/c1-2-6-9-7-4-3-5-8-10-9/h3-5,8H,2,6-7H2,1H3
InChIKeyVTQLOAHDJSFSQJ-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds2

About 2-propyl-3H-azepine

2-propyl-3H-azepine (PubChem CID 14610138) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-propyl-3H-azepine.

Molecular Properties

Compound Name2-propyl-3H-azepine
PubChem CID14610138
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-propyl-3H-azepine
SMILESCCCC1=NC=CC=CC1
InChIInChI=1S/C9H13N/c1-2-6-9-7-4-3-5-8-10-9/h3-5,8H,2,6-7H2,1H3
InChIKeyVTQLOAHDJSFSQJ-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

2,7-dimethyl-3H-azepine
CID 21672375
2-methyl-3H-azepine
CID 23594836
2-Pentylazocine
CID 57095178
Methyl(ethyl) 3h azepine
CID 91189360
10,11-Dihydro-dibenzazepine
CID 126697729
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(5Z,7E)-7-fluoro-2-methyl-3,4-dihydroazocine
CID 166689655
(6Z,8E)-8-fluoro-2-methyl-4,5-dihydro-3H-azonine
CID 166991122
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
(2R)-7-butyl-2-methyl-2H-azepine
CID 134989384
1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
CID 142120016

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3H-azepine?
The IUPAC name of 2-propyl-3H-azepine (CID 14610138) is 2-propyl-3H-azepine.
What is the SMILES notation for 2-propyl-3H-azepine?
The canonical SMILES for 2-propyl-3H-azepine is CCCC1=NC=CC=CC1.
What is the InChIKey of 2-propyl-3H-azepine?
The InChIKey is VTQLOAHDJSFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-7-4-3-5-8-10-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-propyl-3H-azepine?
2-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 2-propyl-3H-azepine is sourced from PubChem (CID 14610138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).