1-pentyl-1,3-diazepine

C10H16N2 — CID 67868911

IUPAC1-pentyl-1,3-diazepine
SMILESCCCCCN1C=CC=CN=C1
InChIInChI=1S/C10H16N2/c1-2-3-5-8-12-9-6-4-7-11-10-12/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKeyXOPKURPMNPIUBO-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds4

About 1-pentyl-1,3-diazepine

1-pentyl-1,3-diazepine (PubChem CID 67868911) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-pentyl-1,3-diazepine.

Molecular Properties

Compound Name1-pentyl-1,3-diazepine
PubChem CID67868911
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name1-pentyl-1,3-diazepine
SMILESCCCCCN1C=CC=CN=C1
InChIInChI=1S/C10H16N2/c1-2-3-5-8-12-9-6-4-7-11-10-12/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKeyXOPKURPMNPIUBO-UHFFFAOYSA-N
XLogP2.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.55
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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Related Compounds

1-hexylazepine
CID 174889466
azane;1-dodecylazepine;nitroxyl
CID 174929490
3-hexyl-4H-pyrimidine
CID 67365871
1-pentyl-4H-pyridine
CID 14921976
1-undecyl-4H-pyridine
CID 14921982
1-pentyl-2H-pyrazine
CID 53445978
1-octadecyl-2-(1-octadecyl-2-pyridinylidene)pyridine
CID 139722365
1-hexyl-2-methyl-2H-pyridine
CID 141126590
1,3-dipentyl-2H-triazole
CID 67465157
1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-methyl-4-(1-tetradecyl-4-pyridinylidene)pyridine;dihydrochloride
CID 172750361
1-hexadecyl-2-methyl-2H-pyridine;hydrochloride
CID 174781716

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1,3-diazepine?
The IUPAC name of 1-pentyl-1,3-diazepine (CID 67868911) is 1-pentyl-1,3-diazepine.
What is the SMILES notation for 1-pentyl-1,3-diazepine?
The canonical SMILES for 1-pentyl-1,3-diazepine is CCCCCN1C=CC=CN=C1.
What is the InChIKey of 1-pentyl-1,3-diazepine?
The InChIKey is XOPKURPMNPIUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-3-5-8-12-9-6-4-7-11-10-12/h4,6-7,9-10H,2-3,5,8H2,1H3.
What are the key properties of 1-pentyl-1,3-diazepine?
1-pentyl-1,3-diazepine has a molecular weight of 164.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1,3-diazepine is sourced from PubChem (CID 67868911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).