1-methyl-1,4-diazepane

C12H28N4 — CID 161378839

IUPAC1-methyl-1,4-diazepane
SMILESCN1CCCNCC1.CN1CCCNCC1
InChIInChI=1S/2C6H14N2/c2*1-8-5-2-3-7-4-6-8/h2*7H,2-6H2,1H3
InChIKeyVRLFUKWQOOYDBB-UHFFFAOYSA-N
MW228.38 g/mol
LogP-0.18
Rot. Bonds

About 1-methyl-1,4-diazepane

1-methyl-1,4-diazepane (PubChem CID 161378839) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-1,4-diazepane
PubChem CID161378839
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-methyl-1,4-diazepane
SMILESCN1CCCNCC1.CN1CCCNCC1
InChIInChI=1S/2C6H14N2/c2*1-8-5-2-3-7-4-6-8/h2*7H,2-6H2,1H3
InChIKeyVRLFUKWQOOYDBB-UHFFFAOYSA-N
XLogP-0.18
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,7-dimethyl-1,4,7,10-tetrazacyclotridecane
CID 152746949
8-methyl-1,4,8,12-tetrazacyclopentadecane
CID 123280803
1-methylpiperazine;bis(piperidine);pyrrolidine
CID 164970111
ethanol;1-methyl-1,4-diazepane
CID 174829780
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
1-methylpiperazine;dihydrochloride
CID 2734715
1-methylpiperazine;hydrate
CID 23128681

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,4-diazepane?
The IUPAC name of 1-methyl-1,4-diazepane (CID 161378839) is 1-methyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-1,4-diazepane?
The canonical SMILES for 1-methyl-1,4-diazepane is CN1CCCNCC1.CN1CCCNCC1.
What is the InChIKey of 1-methyl-1,4-diazepane?
The InChIKey is VRLFUKWQOOYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N2/c2*1-8-5-2-3-7-4-6-8/h2*7H,2-6H2,1H3.
What are the key properties of 1-methyl-1,4-diazepane?
1-methyl-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,4-diazepane is sourced from PubChem (CID 161378839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).