1-(1,4-dioxepan-6-yl)azetidin-3-amine

C8H16N2O2 — CID 130559665

IUPAC1-(1,4-dioxepan-6-yl)azetidin-3-amine
SMILESNC1CN(C2COCCOC2)C1
InChIInChI=1S/C8H16N2O2/c9-7-3-10(4-7)8-5-11-1-2-12-6-8/h7-8H,1-6,9H2
InChIKeyDPSCXXSTSRJHEA-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.96
Rot. Bonds1

About 1-(1,4-dioxepan-6-yl)azetidin-3-amine

1-(1,4-dioxepan-6-yl)azetidin-3-amine (PubChem CID 130559665) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(1,4-dioxepan-6-yl)azetidin-3-amine.

Molecular Properties

Compound Name1-(1,4-dioxepan-6-yl)azetidin-3-amine
PubChem CID130559665
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-(1,4-dioxepan-6-yl)azetidin-3-amine
SMILESNC1CN(C2COCCOC2)C1
InChIInChI=1S/C8H16N2O2/c9-7-3-10(4-7)8-5-11-1-2-12-6-8/h7-8H,1-6,9H2
InChIKeyDPSCXXSTSRJHEA-UHFFFAOYSA-N
XLogP-0.96
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxepan-6-yl)piperidin-3-amine
CID 130559661
1-(oxolan-3-yl)piperidin-4-amine
CID 63333556
3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 123275553
ethane;3-methyl-1-(oxetan-3-yl)azetidine
CID 144739984
1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-amine
CID 79900905
(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
CID 53256288
5-methyl-1-(oxan-4-yl)piperidin-3-amine
CID 79986267
6-methyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 154022577
(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 161070530
3-(3-aminoazetidin-1-yl)oxolan-2-one
CID 65250013
1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 155687564
ethane;4-methyl-1,4-oxazepan-6-amine
CID 178036626

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxepan-6-yl)azetidin-3-amine?
The IUPAC name of 1-(1,4-dioxepan-6-yl)azetidin-3-amine (CID 130559665) is 1-(1,4-dioxepan-6-yl)azetidin-3-amine.
What is the SMILES notation for 1-(1,4-dioxepan-6-yl)azetidin-3-amine?
The canonical SMILES for 1-(1,4-dioxepan-6-yl)azetidin-3-amine is NC1CN(C2COCCOC2)C1.
What is the InChIKey of 1-(1,4-dioxepan-6-yl)azetidin-3-amine?
The InChIKey is DPSCXXSTSRJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c9-7-3-10(4-7)8-5-11-1-2-12-6-8/h7-8H,1-6,9H2.
What are the key properties of 1-(1,4-dioxepan-6-yl)azetidin-3-amine?
1-(1,4-dioxepan-6-yl)azetidin-3-amine has a molecular weight of 172.23 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxepan-6-yl)azetidin-3-amine is sourced from PubChem (CID 130559665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).