ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile

C11H23N3 — CID 142123409

IUPACethane;1-methyl-4-(methylamino)azepane-4-carbonitrile
SMILESCC.CNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C9H17N3.C2H6/c1-11-9(8-10)4-3-6-12(2)7-5-9;1-2/h11H,3-7H2,1-2H3;1-2H3
InChIKeyDQMMZYJXPPTCRM-UHFFFAOYSA-N
MW197.33 g/mol
LogP1.61
Rot. Bonds1

About ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile

ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile (PubChem CID 142123409) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Nameethane;1-methyl-4-(methylamino)azepane-4-carbonitrile
PubChem CID142123409
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Nameethane;1-methyl-4-(methylamino)azepane-4-carbonitrile
SMILESCC.CNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C9H17N3.C2H6/c1-11-9(8-10)4-3-6-12(2)7-5-9;1-2/h11H,3-7H2,1-2H3;1-2H3
InChIKeyDQMMZYJXPPTCRM-UHFFFAOYSA-N
XLogP1.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075262
1-Propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075947
1-Ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075996
1-Propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075997
2-(1,4-Diazepan-1-yl)-6,6,6-trifluoro-2-methylhexanenitrile
CID 113533899
2-(4-Aminobutylamino)-2-methylhexanenitrile
CID 19597233
4-(Tert-butylamino)-1,2,2-trimethylpiperidine-4-carbonitrile
CID 22972934
3-(Tert-butylamino)-1-methylazepane-3-carbonitrile
CID 22972975
4-(Tert-butylamino)-1-methylazepane-4-carbonitrile
CID 22972978
1-(Pentylamino)cyclopentane-1-carbonitrile
CID 28702720
1-Methyl-4-(methylamino)azepane-4-carbonitrile
CID 65074999
4-Amino-1-propylazepane-4-carbonitrile
CID 65075883

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile?
The IUPAC name of ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile (CID 142123409) is ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile.
What is the SMILES notation for ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile?
The canonical SMILES for ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile is CC.CNC1(C#N)CCCN(C)CC1.
What is the InChIKey of ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile?
The InChIKey is DQMMZYJXPPTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.C2H6/c1-11-9(8-10)4-3-6-12(2)7-5-9;1-2/h11H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile?
ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile has a molecular weight of 197.33 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile is sourced from PubChem (CID 142123409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).