1-hexylazepine

C12H19N — CID 174889466

IUPAC1-hexylazepine
SMILESCCCCCCN1C=CC=CC=C1
InChIInChI=1S/C12H19N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3
InChIKeyLQCXFLVUKLIBGR-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.47
Rot. Bonds5

About 1-hexylazepine

1-hexylazepine (PubChem CID 174889466) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-hexylazepine.

Molecular Properties

Compound Name1-hexylazepine
PubChem CID174889466
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-hexylazepine
SMILESCCCCCCN1C=CC=CC=C1
InChIInChI=1S/C12H19N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3
InChIKeyLQCXFLVUKLIBGR-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.47
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

azane;1-dodecylazepine;nitroxyl
CID 174929490
1-undecyl-4H-pyridine
CID 14921982
1-pentyl-1,3-diazepine
CID 67868911
1-pentyl-4H-pyridine
CID 14921976
1-methyl-4-(1-tetradecyl-4-pyridinylidene)pyridine;dihydrochloride
CID 172750361
1-octadecyl-2-(1-octadecyl-2-pyridinylidene)pyridine
CID 139722365
1-hexyl-2-methyl-2H-pyridine
CID 141126590
1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-hexadecyl-2-methyl-2H-pyridine;hydrochloride
CID 174781716
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156

Frequently Asked Questions

What is the IUPAC name of 1-hexylazepine?
The IUPAC name of 1-hexylazepine (CID 174889466) is 1-hexylazepine.
What is the SMILES notation for 1-hexylazepine?
The canonical SMILES for 1-hexylazepine is CCCCCCN1C=CC=CC=C1.
What is the InChIKey of 1-hexylazepine?
The InChIKey is LQCXFLVUKLIBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3.
What are the key properties of 1-hexylazepine?
1-hexylazepine has a molecular weight of 177.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylazepine is sourced from PubChem (CID 174889466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).