1-Pentyl-1,4-diazepine

C10H16N2 — CID 69842036

IUPAC1-pentyl-1,4-diazepine
SMILESCCCCCN1C=CC=NC=C1
InChIInChI=1S/C10H16N2/c1-2-3-4-8-12-9-5-6-11-7-10-12/h5-7,9-10H,2-4,8H2,1H3
InChIKeyDJRNGUQCESFDDD-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.70
Rot. Bonds4

About 1-Pentyl-1,4-diazepine

1-Pentyl-1,4-diazepine (PubChem CID 69842036) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-pentyl-1,4-diazepine.

Molecular Properties

Compound Name1-Pentyl-1,4-diazepine
PubChem CID69842036
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name1-pentyl-1,4-diazepine
SMILESCCCCCN1C=CC=NC=C1
InChIInChI=1S/C10H16N2/c1-2-3-4-8-12-9-5-6-11-7-10-12/h5-7,9-10H,2-4,8H2,1H3
InChIKeyDJRNGUQCESFDDD-UHFFFAOYSA-N
XLogP1.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity192

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Pentyl-1,4-diazepine?
The IUPAC name of 1-Pentyl-1,4-diazepine (CID 69842036) is 1-pentyl-1,4-diazepine.
What is the SMILES notation for 1-Pentyl-1,4-diazepine?
The canonical SMILES for 1-Pentyl-1,4-diazepine is CCCCCN1C=CC=NC=C1.
What is the InChIKey of 1-Pentyl-1,4-diazepine?
The InChIKey is DJRNGUQCESFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-3-4-8-12-9-5-6-11-7-10-12/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 1-Pentyl-1,4-diazepine?
1-Pentyl-1,4-diazepine has a molecular weight of 164.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Pentyl-1,4-diazepine is sourced from PubChem (CID 69842036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).