4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile

C12H25N3 — CID 21023875

IUPAC4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile
SMILESCCN(C)CCCCN(C)CCCC#N
InChIInChI=1S/C12H25N3/c1-4-14(2)10-7-8-12-15(3)11-6-5-9-13/h4-8,10-12H2,1-3H3
InChIKeyNWEKKDJJSHNNJX-UHFFFAOYSA-N
MW211.35 g/mol
LogP1.95
Rot. Bonds9

About 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile

4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile (PubChem CID 21023875) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile
PubChem CID21023875
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile
SMILESCCN(C)CCCCN(C)CCCC#N
InChIInChI=1S/C12H25N3/c1-4-14(2)10-7-8-12-15(3)11-6-5-9-13/h4-8,10-12H2,1-3H3
InChIKeyNWEKKDJJSHNNJX-UHFFFAOYSA-N
XLogP1.95
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile?
The IUPAC name of 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile (CID 21023875) is 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile?
The canonical SMILES for 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile is CCN(C)CCCCN(C)CCCC#N.
What is the InChIKey of 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile?
The InChIKey is NWEKKDJJSHNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-4-14(2)10-7-8-12-15(3)11-6-5-9-13/h4-8,10-12H2,1-3H3.
What are the key properties of 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile?
4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile has a molecular weight of 211.35 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl(methyl)amino]butyl-methylamino]butanenitrile is sourced from PubChem (CID 21023875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).