ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane

C12H28N2O — CID 166533373

IUPACethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane
SMILESCC.COCCCN1CCCNC(C)C1
InChIInChI=1S/C10H22N2O.C2H6/c1-10-9-12(6-3-5-11-10)7-4-8-13-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyCKQZETCWYZVVFM-UHFFFAOYSA-N
MW216.37 g/mol
LogP1.73
Rot. Bonds4

About ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane

ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane (PubChem CID 166533373) has the molecular formula C12H28N2O and a molecular weight of 216.37 g/mol. Its IUPAC name is ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane
PubChem CID166533373
Molecular FormulaC12H28N2O
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC Nameethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane
SMILESCC.COCCCN1CCCNC(C)C1
InChIInChI=1S/C10H22N2O.C2H6/c1-10-9-12(6-3-5-11-10)7-4-8-13-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyCKQZETCWYZVVFM-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxyethyl)-1,4-diazepane
CID 19019833
3-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64859198
3-Ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64869258
3-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64869326
7-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64870390
3,7-Dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64871954
1-(4-Methoxybutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808368
1-(3-Methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101624
2-(methoxymethyl)-N,1,4-trimethyl-1,4-diazepan-6-amine
CID 20705148
7-(2-Methoxyethyl)-1-methyl-1,4-diazepane
CID 23090101
3-(2-Methoxyethyl)-1-methyl-1,4-diazepane
CID 23090165
2-(Methoxymethyl)-1-methyl-1,4-diazepane
CID 23090243

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The IUPAC name of ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane (CID 166533373) is ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The canonical SMILES for ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane is CC.COCCCN1CCCNC(C)C1.
What is the InChIKey of ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The InChIKey is CKQZETCWYZVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O.C2H6/c1-10-9-12(6-3-5-11-10)7-4-8-13-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane has a molecular weight of 216.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 166533373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).