1-(2,2-dimethoxyethyl)-4,4-dimethylazepane

C12H25NO2 — CID 66222358

IUPAC1-(2,2-dimethoxyethyl)-4,4-dimethylazepane
SMILESCOC(CN1CCCC(C)(C)CC1)OC
InChIInChI=1S/C12H25NO2/c1-12(2)6-5-8-13(9-7-12)10-11(14-3)15-4/h11H,5-10H2,1-4H3
InChIKeyBAUYKCHAARNQPK-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.12
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane

1-(2,2-dimethoxyethyl)-4,4-dimethylazepane (PubChem CID 66222358) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-4,4-dimethylazepane
PubChem CID66222358
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-(2,2-dimethoxyethyl)-4,4-dimethylazepane
SMILESCOC(CN1CCCC(C)(C)CC1)OC
InChIInChI=1S/C12H25NO2/c1-12(2)6-5-8-13(9-7-12)10-11(14-3)15-4/h11H,5-10H2,1-4H3
InChIKeyBAUYKCHAARNQPK-UHFFFAOYSA-N
XLogP2.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 65282401
1-(4,4-dimethylazepan-1-yl)-N-ethylpropan-2-amine
CID 65281511
2-(4,4-dimethylazepan-1-yl)acetaldehyde
CID 65282481
7-(4,4-dimethylazepan-1-yl)-6-methylheptan-2-amine
CID 65296260
1-(4,4-dimethylazepan-1-yl)-N-propylbutan-2-amine
CID 65281081
1-(tert-butylamino)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 115475401
4,4-dimethyl-1-(2-methylpropyl)piperidine;3,3-dimethyl-1-propylpiperidine
CID 177033063
1-(2,2-dimethoxyethyl)piperidin-4-amine
CID 66221486
3-(4,4-dimethylazepan-1-yl)-2-methyl-N-propylpropan-1-amine
CID 65282503
3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide
CID 65281491
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
CID 107405290

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane?
The IUPAC name of 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane (CID 66222358) is 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane is COC(CN1CCCC(C)(C)CC1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane?
The InChIKey is BAUYKCHAARNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-12(2)6-5-8-13(9-7-12)10-11(14-3)15-4/h11H,5-10H2,1-4H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane?
1-(2,2-dimethoxyethyl)-4,4-dimethylazepane has a molecular weight of 215.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-4,4-dimethylazepane is sourced from PubChem (CID 66222358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).