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'}

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Related Compounds

4-methyl-1-(2-methylbutyl)azepan-4-ol
CID 107407764
1-(2,2-diethoxyethyl)-4-ethyl-4-methylpiperidine
CID 63619222
1-(2,2-diethoxyethyl)-3-methoxy-3-methylpiperidine
CID 107393619
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
CID 107408973
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
CID 107407198
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
CID 107407664
ethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoate
CID 81097454
1-(2-hydroxybutyl)-4-methylpiperidin-4-ol
CID 80703400
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
1-(2,2-diethoxyethyl)-4-(2-methylpropyl)piperazine
CID 55248399

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).