ethanol;1-methyl-1,4-diazepane

C8H20N2O — CID 174829780

IUPACethanol;1-methyl-1,4-diazepane
SMILESCCO.CN1CCCNCC1
InChIInChI=1S/C6H14N2.C2H6O/c1-8-5-2-3-7-4-6-8;1-2-3/h7H,2-6H2,1H3;3H,2H2,1H3
InChIKeyICGWMBDSDCLIDS-UHFFFAOYSA-N
MW160.26 g/mol
LogP-0.09
Rot. Bonds

About ethanol;1-methyl-1,4-diazepane

ethanol;1-methyl-1,4-diazepane (PubChem CID 174829780) has the molecular formula C8H20N2O and a molecular weight of 160.26 g/mol. Its IUPAC name is ethanol;1-methyl-1,4-diazepane.

Molecular Properties

Compound Nameethanol;1-methyl-1,4-diazepane
PubChem CID174829780
Molecular FormulaC8H20N2O
Molecular Weight160.26 g/mol
Exact Mass160.16
IUPAC Nameethanol;1-methyl-1,4-diazepane
SMILESCCO.CN1CCCNCC1
InChIInChI=1S/C6H14N2.C2H6O/c1-8-5-2-3-7-4-6-8;1-2-3/h7H,2-6H2,1H3;3H,2H2,1H3
InChIKeyICGWMBDSDCLIDS-UHFFFAOYSA-N
XLogP-0.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1,4-diazepane
CID 161378839
methane;1-methylpiperazine;piperidine;bis(propan-1-ol)
CID 163895753
nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 71676802
8-methyl-1,4,8,12-tetrazacyclopentadecane
CID 123280803
4,7-dimethyl-1,4,7,10-tetrazacyclotridecane
CID 152746949
1-methylpiperazine;bis(piperidine);pyrrolidine
CID 164970111
cyclopropane;1-methylpiperazine
CID 166166790
1-methylpiperazine;piperazine;piperidine;pyrrolidine
CID 158850243
1-methyl-1,6,11,16-tetrazacycloicosane
CID 22113601
1,6-dimethyl-1,6,11,16-tetrazacycloicosane
CID 22113785
1-methyl-1,4,7,10,13-pentazacyclopentadecane
CID 18705592
1,4,7,10-tetramethyl-1,4,7,10,13-pentazacyclopentadecane
CID 13461315

Frequently Asked Questions

What is the IUPAC name of ethanol;1-methyl-1,4-diazepane?
The IUPAC name of ethanol;1-methyl-1,4-diazepane (CID 174829780) is ethanol;1-methyl-1,4-diazepane.
What is the SMILES notation for ethanol;1-methyl-1,4-diazepane?
The canonical SMILES for ethanol;1-methyl-1,4-diazepane is CCO.CN1CCCNCC1.
What is the InChIKey of ethanol;1-methyl-1,4-diazepane?
The InChIKey is ICGWMBDSDCLIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C2H6O/c1-8-5-2-3-7-4-6-8;1-2-3/h7H,2-6H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;1-methyl-1,4-diazepane?
ethanol;1-methyl-1,4-diazepane has a molecular weight of 160.26 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-methyl-1,4-diazepane is sourced from PubChem (CID 174829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).