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

C12H22N2O2 — CID 106101059

IUPAC2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNC1=NCCCCC1
InChIInChI=1S/C12H22N2O2/c1-10-12(15,6-8-16-10)9-14-11-5-3-2-4-7-13-11/h10,15H,2-9H2,1H3,(H,13,14)
InChIKeyCGLXEAKPFLKMAN-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.09
Rot. Bonds2

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

2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol (PubChem CID 106101059) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
PubChem CID106101059
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNC1=NCCCCC1
InChIInChI=1S/C12H22N2O2/c1-10-12(15,6-8-16-10)9-14-11-5-3-2-4-7-13-11/h10,15H,2-9H2,1H3,(H,13,14)
InChIKeyCGLXEAKPFLKMAN-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The IUPAC name of 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol (CID 106101059) is 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol is CC1OCCC1(O)CNC1=NCCCCC1.
What is the InChIKey of 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
The InChIKey is CGLXEAKPFLKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10-12(15,6-8-16-10)9-14-11-5-3-2-4-7-13-11/h10,15H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol?
2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-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 2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106101059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).