1-(2,2-diethoxyethyl)-4-methylazepan-4-ol

C13H27NO3 — CID 107405290

IUPAC1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
SMILESCCOC(CN1CCCC(C)(O)CC1)OCC
InChIInChI=1S/C13H27NO3/c1-4-16-12(17-5-2)11-14-9-6-7-13(3,15)8-10-14/h12,15H,4-11H2,1-3H3
InChIKeyVUUBIJGESDHRMQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.62
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol

1-(2,2-diethoxyethyl)-4-methylazepan-4-ol (PubChem CID 107405290) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
PubChem CID107405290
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
SMILESCCOC(CN1CCCC(C)(O)CC1)OCC
InChIInChI=1S/C13H27NO3/c1-4-16-12(17-5-2)11-14-9-6-7-13(3,15)8-10-14/h12,15H,4-11H2,1-3H3
InChIKeyVUUBIJGESDHRMQ-UHFFFAOYSA-N
XLogP1.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,2-diethoxyethyl)-4-methylazepan-4-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 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol (CID 107405290) is 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol is CCOC(CN1CCCC(C)(O)CC1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol?
The InChIKey is VUUBIJGESDHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-16-12(17-5-2)11-14-9-6-7-13(3,15)8-10-14/h12,15H,4-11H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol?
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol has a molecular weight of 245.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107405290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).