6-methyl-7-pentyl-2H-azepine

C12H19N — CID 91506045

IUPAC6-methyl-7-pentyl-2H-azepine
SMILESCCCCCC1=NCC=CC=C1C
InChIInChI=1S/C12H19N/c1-3-4-5-9-12-11(2)8-6-7-10-13-12/h6-8H,3-5,9-10H2,1-2H3
InChIKeyOZXNSVXHRTXPLB-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.52
Rot. Bonds4

About 6-methyl-7-pentyl-2H-azepine

6-methyl-7-pentyl-2H-azepine (PubChem CID 91506045) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-methyl-7-pentyl-2H-azepine.

Molecular Properties

Compound Name6-methyl-7-pentyl-2H-azepine
PubChem CID91506045
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-methyl-7-pentyl-2H-azepine
SMILESCCCCCC1=NCC=CC=C1C
InChIInChI=1S/C12H19N/c1-3-4-5-9-12-11(2)8-6-7-10-13-12/h6-8H,3-5,9-10H2,1-2H3
InChIKeyOZXNSVXHRTXPLB-UHFFFAOYSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-4-pentyl-2h-pyrrole
CID 134817822
(2R)-7-butyl-2-methyl-2H-azepine
CID 134989384
7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine
CID 162547068
5-undec-10-enyl-2H-pyrrole
CID 54135361
2H-cyclohepta[b]pyridine
CID 57139043
N-methyl-1,5,6,7-tetrahydroinden-4-imine
CID 58862020
N-methyl-5,6,7,8-tetrahydro-1H-azulen-4-imine
CID 58862021
N-methyl-1,5,6,7,8,9-hexahydrocyclopenta[8]annulen-4-imine
CID 58862023
N-methyl-3,4-dihydro-2H-pentalen-1-imine
CID 58862028
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
5-nonyl-2H-pyrrole
CID 67015272
5-hexyl-2H-pyrrole
CID 67711414

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-pentyl-2H-azepine?
The IUPAC name of 6-methyl-7-pentyl-2H-azepine (CID 91506045) is 6-methyl-7-pentyl-2H-azepine.
What is the SMILES notation for 6-methyl-7-pentyl-2H-azepine?
The canonical SMILES for 6-methyl-7-pentyl-2H-azepine is CCCCCC1=NCC=CC=C1C.
What is the InChIKey of 6-methyl-7-pentyl-2H-azepine?
The InChIKey is OZXNSVXHRTXPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-5-9-12-11(2)8-6-7-10-13-12/h6-8H,3-5,9-10H2,1-2H3.
What are the key properties of 6-methyl-7-pentyl-2H-azepine?
6-methyl-7-pentyl-2H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-pentyl-2H-azepine is sourced from PubChem (CID 91506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).