2-nonyl-1H-1,3-diazepine

C14H24N2 — CID 91448328

IUPAC2-nonyl-1H-1,3-diazepine
SMILESCCCCCCCCCC1=NC=CC=CN1
InChIInChI=1S/C14H24N2/c1-2-3-4-5-6-7-8-11-14-15-12-9-10-13-16-14/h9-10,12-13H,2-8,11H2,1H3,(H,15,16)
InChIKeyUBUHXAZZDULGEP-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.16
Rot. Bonds8

About 2-nonyl-1H-1,3-diazepine

2-nonyl-1H-1,3-diazepine (PubChem CID 91448328) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-nonyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-nonyl-1H-1,3-diazepine
PubChem CID91448328
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name2-nonyl-1H-1,3-diazepine
SMILESCCCCCCCCCC1=NC=CC=CN1
InChIInChI=1S/C14H24N2/c1-2-3-4-5-6-7-8-11-14-15-12-9-10-13-16-14/h9-10,12-13H,2-8,11H2,1H3,(H,15,16)
InChIKeyUBUHXAZZDULGEP-UHFFFAOYSA-N
XLogP4.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1H-1,3-diazepine
CID 67931914
2-decyl-1-methyl-1H-imidazol-1-ium bromide
CID 68784001
N-ethenyl-N'-prop-1-enylbutanimidamide
CID 91047825
N-ethenyl-N'-methylhexanimidamide
CID 91275682
1-methyl-2-octyl-1H-imidazol-1-ium iodide
CID 117642599
N-pentyl-1,3-dihydropyrrol-2-imine
CID 136470177
2-heptadecyl-1H-imidazol-1-ium
CID 154312705
2-heptyl-1H-1,3-diazepine
CID 175082816
2-Pentyl-1,4-dihydropyrimidine
CID 175347122
4-methyl-2-undecyl-1H-imidazol-1-ium
CID 21562091
2-hexyl-1H-imidazol-1-ium
CID 23295402
N-[(1Z)-buta-1,3-dienyl]-N'-[4-(methylamino)butyl]ethanimidamide
CID 145584803

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1H-1,3-diazepine?
The IUPAC name of 2-nonyl-1H-1,3-diazepine (CID 91448328) is 2-nonyl-1H-1,3-diazepine.
What is the SMILES notation for 2-nonyl-1H-1,3-diazepine?
The canonical SMILES for 2-nonyl-1H-1,3-diazepine is CCCCCCCCCC1=NC=CC=CN1.
What is the InChIKey of 2-nonyl-1H-1,3-diazepine?
The InChIKey is UBUHXAZZDULGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-2-3-4-5-6-7-8-11-14-15-12-9-10-13-16-14/h9-10,12-13H,2-8,11H2,1H3,(H,15,16).
What are the key properties of 2-nonyl-1H-1,3-diazepine?
2-nonyl-1H-1,3-diazepine has a molecular weight of 220.36 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1H-1,3-diazepine is sourced from PubChem (CID 91448328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).