3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol

C11H20N2O2 — CID 106100596

IUPAC3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
SMILESOC1(CNC2=NCCCCC2)CCOC1
InChIInChI=1S/C11H20N2O2/c14-11(5-7-15-9-11)8-13-10-4-2-1-3-6-12-10/h14H,1-9H2,(H,12,13)
InChIKeyLRUSQCKRODGWCK-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds2

About 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol

3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol (PubChem CID 106100596) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
PubChem CID106100596
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
SMILESOC1(CNC2=NCCCCC2)CCOC1
InChIInChI=1S/C11H20N2O2/c14-11(5-7-15-9-11)8-13-10-4-2-1-3-6-12-10/h14H,1-9H2,(H,12,13)
InChIKeyLRUSQCKRODGWCK-UHFFFAOYSA-N
XLogP0.70
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol
CID 81131051
N-[(3-methoxyoxolan-3-yl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 104760801
N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 104760890
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]oxolan-3-ol
CID 106100551
3-[(2,3,4,5-Tetrahydropyridin-6-ylamino)methyl]oxolan-3-ol
CID 106100574
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-2-methyloxolan-3-ol
CID 106101014
2-Methyl-3-[(2,3,4,5-tetrahydropyridin-6-ylamino)methyl]oxolan-3-ol
CID 106101039
2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
CID 106101059
N'-hydroxy-5-[(3-hydroxyoxolan-3-yl)methylamino]pentanimidamide
CID 106101846
N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide
CID 106101848
4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
CID 106254767

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol (CID 106100596) is 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol is OC1(CNC2=NCCCCC2)CCOC1.
What is the InChIKey of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The InChIKey is LRUSQCKRODGWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-11(5-7-15-9-11)8-13-10-4-2-1-3-6-12-10/h14H,1-9H2,(H,12,13).
What are the key properties of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol has a molecular weight of 212.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).