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

C9H17N3 — CID 65074999

IUPAC1-methyl-4-(methylamino)azepane-4-carbonitrile
SMILESCNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C9H17N3/c1-11-9(8-10)4-3-6-12(2)7-5-9/h11H,3-7H2,1-2H3
InChIKeyJVGHRFOZYAXYHG-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds1

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

1-methyl-4-(methylamino)azepane-4-carbonitrile (PubChem CID 65074999) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-methyl-4-(methylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(methylamino)azepane-4-carbonitrile
PubChem CID65074999
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-methyl-4-(methylamino)azepane-4-carbonitrile
SMILESCNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C9H17N3/c1-11-9(8-10)4-3-6-12(2)7-5-9/h11H,3-7H2,1-2H3
InChIKeyJVGHRFOZYAXYHG-UHFFFAOYSA-N
XLogP0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylamino)azepane-4-carbonitrile?
The IUPAC name of 1-methyl-4-(methylamino)azepane-4-carbonitrile (CID 65074999) is 1-methyl-4-(methylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-methyl-4-(methylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-methyl-4-(methylamino)azepane-4-carbonitrile is CNC1(C#N)CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-(methylamino)azepane-4-carbonitrile?
The InChIKey is JVGHRFOZYAXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-11-9(8-10)4-3-6-12(2)7-5-9/h11H,3-7H2,1-2H3.
What are the key properties of 1-methyl-4-(methylamino)azepane-4-carbonitrile?
1-methyl-4-(methylamino)azepane-4-carbonitrile has a molecular weight of 167.26 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65074999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).