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

C10H17N — CID 134187220

IUPAC5-methyl-6-propyl-4,5-dihydro-3H-azepine
SMILESCCCC1=CN=CCCC1C
InChIInChI=1S/C10H17N/c1-3-5-10-8-11-7-4-6-9(10)2/h7-9H,3-6H2,1-2H3
InChIKeyPBLRZWKBGXGGQO-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.17
Rot. Bonds2

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

5-methyl-6-propyl-4,5-dihydro-3H-azepine (PubChem CID 134187220) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 5-methyl-6-propyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5-methyl-6-propyl-4,5-dihydro-3H-azepine
PubChem CID134187220
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name5-methyl-6-propyl-4,5-dihydro-3H-azepine
SMILESCCCC1=CN=CCCC1C
InChIInChI=1S/C10H17N/c1-3-5-10-8-11-7-4-6-9(10)2/h7-9H,3-6H2,1-2H3
InChIKeyPBLRZWKBGXGGQO-UHFFFAOYSA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-propyl-4,5-dihydro-3H-azepine?
The IUPAC name of 5-methyl-6-propyl-4,5-dihydro-3H-azepine (CID 134187220) is 5-methyl-6-propyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5-methyl-6-propyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 5-methyl-6-propyl-4,5-dihydro-3H-azepine is CCCC1=CN=CCCC1C.
What is the InChIKey of 5-methyl-6-propyl-4,5-dihydro-3H-azepine?
The InChIKey is PBLRZWKBGXGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-3-5-10-8-11-7-4-6-9(10)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-methyl-6-propyl-4,5-dihydro-3H-azepine?
5-methyl-6-propyl-4,5-dihydro-3H-azepine has a molecular weight of 151.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-propyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 134187220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).