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

C12H22N2O2 — CID 81131051

IUPAC4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol
SMILESOC1(CNC2=NCCCCC2)CCOCC1
InChIInChI=1S/C12H22N2O2/c15-12(5-8-16-9-6-12)10-14-11-4-2-1-3-7-13-11/h15H,1-10H2,(H,13,14)
InChIKeyMPVBYLFTLCMNRP-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.09
Rot. Bonds2

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

4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol (PubChem CID 81131051) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol
PubChem CID81131051
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol
SMILESOC1(CNC2=NCCCCC2)CCOCC1
InChIInChI=1S/C12H22N2O2/c15-12(5-8-16-9-6-12)10-14-11-4-2-1-3-7-13-11/h15H,1-10H2,(H,13,14)
InChIKeyMPVBYLFTLCMNRP-UHFFFAOYSA-N
XLogP1.09
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol (CID 81131051) is 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol is OC1(CNC2=NCCCCC2)CCOCC1.
What is the InChIKey of 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol?
The InChIKey is MPVBYLFTLCMNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-12(5-8-16-9-6-12)10-14-11-4-2-1-3-7-13-11/h15H,1-10H2,(H,13,14).
What are the key properties of 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol?
4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol has a molecular weight of 226.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81131051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).