1-octan-2-yl-1,4-diazepane

C13H28N2 — CID 61057071

IUPAC1-octan-2-yl-1,4-diazepane
SMILESCCCCCCC(C)N1CCCNCC1
InChIInChI=1S/C13H28N2/c1-3-4-5-6-8-13(2)15-11-7-9-14-10-12-15/h13-14H,3-12H2,1-2H3
InChIKeyXXPQOQOJALPXKR-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.64
Rot. Bonds6

About 1-octan-2-yl-1,4-diazepane

1-octan-2-yl-1,4-diazepane (PubChem CID 61057071) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-octan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-octan-2-yl-1,4-diazepane
PubChem CID61057071
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-octan-2-yl-1,4-diazepane
SMILESCCCCCCC(C)N1CCCNCC1
InChIInChI=1S/C13H28N2/c1-3-4-5-6-8-13(2)15-11-7-9-14-10-12-15/h13-14H,3-12H2,1-2H3
InChIKeyXXPQOQOJALPXKR-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.64
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

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1-dodecan-2-ylpyrrolidine
CID 70871228
cyanamide;cyclopentane;1-hexan-2-ylpiperazine
CID 143761748
3,3-dimethyl-1-octan-2-yl-1,4-diazepane
CID 64943236
(4S)-4-piperazin-1-ylpentan-1-ol
CID 94830721
1-heptan-2-yl-4-methyl-1,4-diazepane
CID 146200465
1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane
CID 124594878
2-(1,4-diazepan-1-yl)hexan-1-ol
CID 61352767
2-(1,4-diazepan-1-yl)hexanenitrile
CID 61353151
3-cyclopropyl-1-heptan-2-yl-1,4-diazepane
CID 64945390
3-nonan-2-yl-1,3-oxazetidine
CID 134510422

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-yl-1,4-diazepane?
The IUPAC name of 1-octan-2-yl-1,4-diazepane (CID 61057071) is 1-octan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-octan-2-yl-1,4-diazepane?
The canonical SMILES for 1-octan-2-yl-1,4-diazepane is CCCCCCC(C)N1CCCNCC1.
What is the InChIKey of 1-octan-2-yl-1,4-diazepane?
The InChIKey is XXPQOQOJALPXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-3-4-5-6-8-13(2)15-11-7-9-14-10-12-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-octan-2-yl-1,4-diazepane?
1-octan-2-yl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yl-1,4-diazepane is sourced from PubChem (CID 61057071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).