4-methyl-1-propyl-2,3,6,7-tetrahydroazepine

C10H19N — CID 123875546

IUPAC4-methyl-1-propyl-2,3,6,7-tetrahydroazepine
SMILESCCCN1CCC=C(C)CC1
InChIInChI=1S/C10H19N/c1-3-7-11-8-4-5-10(2)6-9-11/h5H,3-4,6-9H2,1-2H3
InChIKeyCAJJGVFUHZRVSO-UHFFFAOYSA-N
MW153.27 g/mol
LogP2.44
Rot. Bonds2

About 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine

4-methyl-1-propyl-2,3,6,7-tetrahydroazepine (PubChem CID 123875546) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-methyl-1-propyl-2,3,6,7-tetrahydroazepine
PubChem CID123875546
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name4-methyl-1-propyl-2,3,6,7-tetrahydroazepine
SMILESCCCN1CCC=C(C)CC1
InChIInChI=1S/C10H19N/c1-3-7-11-8-4-5-10(2)6-9-11/h5H,3-4,6-9H2,1-2H3
InChIKeyCAJJGVFUHZRVSO-UHFFFAOYSA-N
XLogP2.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine (CID 123875546) is 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine is CCCN1CCC=C(C)CC1.
What is the InChIKey of 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine?
The InChIKey is CAJJGVFUHZRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-3-7-11-8-4-5-10(2)6-9-11/h5H,3-4,6-9H2,1-2H3.
What are the key properties of 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine?
4-methyl-1-propyl-2,3,6,7-tetrahydroazepine has a molecular weight of 153.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 123875546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).