3-ethyl-1-methyl-1,4-diazepane;dihydrochloride

C8H20Cl2N2 — CID 91647799

IUPAC3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
SMILESCCC1CN(C)CCCN1.Cl.Cl
InChIInChI=1S/C8H18N2.2ClH/c1-3-8-7-10(2)6-4-5-9-8;;/h8-9H,3-7H2,1-2H3;2*1H
InChIKeyHXPPRASVEAPYEO-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.53
Rot. Bonds1

About 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride

3-ethyl-1-methyl-1,4-diazepane;dihydrochloride (PubChem CID 91647799) has the molecular formula C8H20Cl2N2 and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
PubChem CID91647799
Molecular FormulaC8H20Cl2N2
Molecular Weight215.17 g/mol
Exact Mass214.10
IUPAC Name3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
SMILESCCC1CN(C)CCCN1.Cl.Cl
InChIInChI=1S/C8H18N2.2ClH/c1-3-8-7-10(2)6-4-5-9-8;;/h8-9H,3-7H2,1-2H3;2*1H
InChIKeyHXPPRASVEAPYEO-UHFFFAOYSA-N
XLogP1.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-methylpiperazine;hydrochloride
CID 138111979
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
3-ethyl-1-octyl-1,4-diazepane
CID 64871697
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
CID 64949634
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64870707
3-ethyl-1-(3-methylpentan-3-yl)-1,4-diazepane
CID 106329845
3-ethyl-1-(1-methylazetidin-3-yl)piperazine
CID 131042809
3-ethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64871501
3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 64951925

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride?
The IUPAC name of 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride (CID 91647799) is 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride?
The canonical SMILES for 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride is CCC1CN(C)CCCN1.Cl.Cl.
What is the InChIKey of 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride?
The InChIKey is HXPPRASVEAPYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2.2ClH/c1-3-8-7-10(2)6-4-5-9-8;;/h8-9H,3-7H2,1-2H3;2*1H.
What are the key properties of 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride?
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride has a molecular weight of 215.17 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 91647799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).