4-propyl-4H-azepine

C9H13N — CID 123929548

IUPAC4-propyl-4H-azepine
SMILESCCCC1C=CC=NC=C1
InChIInChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h3,5-9H,2,4H2,1H3
InChIKeyHJGWIBGNVXCQAP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds2

About 4-propyl-4H-azepine

4-propyl-4H-azepine (PubChem CID 123929548) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-propyl-4H-azepine.

Molecular Properties

Compound Name4-propyl-4H-azepine
PubChem CID123929548
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-propyl-4H-azepine
SMILESCCCC1C=CC=NC=C1
InChIInChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h3,5-9H,2,4H2,1H3
InChIKeyHJGWIBGNVXCQAP-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-ethyl-4H-azepine
CID 90736264
ethane;4-ethyl-4H-azepine
CID 172579858
3-propylcyclopropene
CID 19958669
3-methyl-6-propylcyclohexa-1,4-diene
CID 143307807
4-propyl-1,4-dihydropyridine
CID 20549684
5-undecylcyclopenta-1,3-diene
CID 141280590
3,6-dibutylcyclohexa-1,4-diene
CID 90992302
(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
CID 71416520
5-ethylcyclopenta-1,3-diene;hafnium
CID 174248869
5-(3,3-dimethylbutyl)cyclopenta-1,3-diene
CID 140816733
9-propyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59075885
3-(ethylamino)-3H-pyridin-2-one
CID 90269984

Frequently Asked Questions

What is the IUPAC name of 4-propyl-4H-azepine?
The IUPAC name of 4-propyl-4H-azepine (CID 123929548) is 4-propyl-4H-azepine.
What is the SMILES notation for 4-propyl-4H-azepine?
The canonical SMILES for 4-propyl-4H-azepine is CCCC1C=CC=NC=C1.
What is the InChIKey of 4-propyl-4H-azepine?
The InChIKey is HJGWIBGNVXCQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-5-3-7-10-8-6-9/h3,5-9H,2,4H2,1H3.
What are the key properties of 4-propyl-4H-azepine?
4-propyl-4H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-4H-azepine is sourced from PubChem (CID 123929548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).