1-methyl-4-pentan-3-ylazepine

C12H19N — CID 66910894

IUPAC1-methyl-4-pentan-3-ylazepine
SMILESCCC(CC)C1=CC=CN(C)C=C1
InChIInChI=1S/C12H19N/c1-4-11(5-2)12-7-6-9-13(3)10-8-12/h6-11H,4-5H2,1-3H3
InChIKeyQVHOYVQPVAAGGK-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.32
Rot. Bonds3

About 1-methyl-4-pentan-3-ylazepine

1-methyl-4-pentan-3-ylazepine (PubChem CID 66910894) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-methyl-4-pentan-3-ylazepine.

Molecular Properties

Compound Name1-methyl-4-pentan-3-ylazepine
PubChem CID66910894
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-methyl-4-pentan-3-ylazepine
SMILESCCC(CC)C1=CC=CN(C)C=C1
InChIInChI=1S/C12H19N/c1-4-11(5-2)12-7-6-9-13(3)10-8-12/h6-11H,4-5H2,1-3H3
InChIKeyQVHOYVQPVAAGGK-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentan-3-ylazepine?
The IUPAC name of 1-methyl-4-pentan-3-ylazepine (CID 66910894) is 1-methyl-4-pentan-3-ylazepine.
What is the SMILES notation for 1-methyl-4-pentan-3-ylazepine?
The canonical SMILES for 1-methyl-4-pentan-3-ylazepine is CCC(CC)C1=CC=CN(C)C=C1.
What is the InChIKey of 1-methyl-4-pentan-3-ylazepine?
The InChIKey is QVHOYVQPVAAGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-4-11(5-2)12-7-6-9-13(3)10-8-12/h6-11H,4-5H2,1-3H3.
What are the key properties of 1-methyl-4-pentan-3-ylazepine?
1-methyl-4-pentan-3-ylazepine has a molecular weight of 177.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentan-3-ylazepine is sourced from PubChem (CID 66910894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).