6-propyl-4,5-dihydro-3H-azepine

C9H15N — CID 142044849

IUPAC6-propyl-4,5-dihydro-3H-azepine
SMILESCCCC1=CN=CCCC1
InChIInChI=1S/C9H15N/c1-2-5-9-6-3-4-7-10-8-9/h7-8H,2-6H2,1H3
InChIKeyRXKQORFWCDGBCD-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.93
Rot. Bonds2

About 6-propyl-4,5-dihydro-3H-azepine

6-propyl-4,5-dihydro-3H-azepine (PubChem CID 142044849) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 6-propyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-propyl-4,5-dihydro-3H-azepine
PubChem CID142044849
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name6-propyl-4,5-dihydro-3H-azepine
SMILESCCCC1=CN=CCCC1
InChIInChI=1S/C9H15N/c1-2-5-9-6-3-4-7-10-8-9/h7-8H,2-6H2,1H3
InChIKeyRXKQORFWCDGBCD-UHFFFAOYSA-N
XLogP2.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(1R)-3-propylcyclohex-2-en-1-ol
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(5E)-1,5-dipropyl-3,4,7,8-tetrahydro-2H-azocine
CID 154954008
4-propylcyclohexa-1,3-dien-1-ol
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1-fluoro-4-propylcyclohexa-1,3-diene
CID 89167431
1-ethyl-4-propylcyclopenta-1,3-diene
CID 139667468
1-methyl-4-propylcyclopenta-1,3-diene
CID 18798459
1-butylcyclononene
CID 56981158
2-propyl-5,6-dihydro-4H-cyclohepta[d][1,3]oxazole
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Frequently Asked Questions

What is the IUPAC name of 6-propyl-4,5-dihydro-3H-azepine?
The IUPAC name of 6-propyl-4,5-dihydro-3H-azepine (CID 142044849) is 6-propyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-propyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-propyl-4,5-dihydro-3H-azepine is CCCC1=CN=CCCC1.
What is the InChIKey of 6-propyl-4,5-dihydro-3H-azepine?
The InChIKey is RXKQORFWCDGBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-5-9-6-3-4-7-10-8-9/h7-8H,2-6H2,1H3.
What are the key properties of 6-propyl-4,5-dihydro-3H-azepine?
6-propyl-4,5-dihydro-3H-azepine has a molecular weight of 137.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 142044849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).