3-(dimethylamino)butanenitrile

C6H12N2 — CID 13418386

IUPAC3-(dimethylamino)butanenitrile
SMILESCC(CC#N)N(C)C
InChIInChI=1S/C6H12N2/c1-6(4-5-7)8(2)3/h6H,4H2,1-3H3
InChIKeyKYFVQZPZAYPBHY-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.85
Rot. Bonds2

About 3-(dimethylamino)butanenitrile

3-(dimethylamino)butanenitrile (PubChem CID 13418386) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 3-(dimethylamino)butanenitrile.

Molecular Properties

Compound Name3-(dimethylamino)butanenitrile
PubChem CID13418386
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name3-(dimethylamino)butanenitrile
SMILESCC(CC#N)N(C)C
InChIInChI=1S/C6H12N2/c1-6(4-5-7)8(2)3/h6H,4H2,1-3H3
InChIKeyKYFVQZPZAYPBHY-UHFFFAOYSA-N
XLogP0.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)butanenitrile?
The IUPAC name of 3-(dimethylamino)butanenitrile (CID 13418386) is 3-(dimethylamino)butanenitrile.
What is the SMILES notation for 3-(dimethylamino)butanenitrile?
The canonical SMILES for 3-(dimethylamino)butanenitrile is CC(CC#N)N(C)C.
What is the InChIKey of 3-(dimethylamino)butanenitrile?
The InChIKey is KYFVQZPZAYPBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(4-5-7)8(2)3/h6H,4H2,1-3H3.
What are the key properties of 3-(dimethylamino)butanenitrile?
3-(dimethylamino)butanenitrile has a molecular weight of 112.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)butanenitrile is sourced from PubChem (CID 13418386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).