3-(3-ethoxypropylamino)butanenitrile

C9H18N2O — CID 60913301

IUPAC3-(3-ethoxypropylamino)butanenitrile
SMILESCCOCCCNC(C)CC#N
InChIInChI=1S/C9H18N2O/c1-3-12-8-4-7-11-9(2)5-6-10/h9,11H,3-5,7-8H2,1-2H3
InChIKeyAIZNOEWLWWJGFU-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.30
Rot. Bonds7

About 3-(3-ethoxypropylamino)butanenitrile

3-(3-ethoxypropylamino)butanenitrile (PubChem CID 60913301) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-(3-ethoxypropylamino)butanenitrile.

Molecular Properties

Compound Name3-(3-ethoxypropylamino)butanenitrile
PubChem CID60913301
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-(3-ethoxypropylamino)butanenitrile
SMILESCCOCCCNC(C)CC#N
InChIInChI=1S/C9H18N2O/c1-3-12-8-4-7-11-9(2)5-6-10/h9,11H,3-5,7-8H2,1-2H3
InChIKeyAIZNOEWLWWJGFU-UHFFFAOYSA-N
XLogP1.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 3-(3-ethoxypropylamino)butanenitrile?
The IUPAC name of 3-(3-ethoxypropylamino)butanenitrile (CID 60913301) is 3-(3-ethoxypropylamino)butanenitrile.
What is the SMILES notation for 3-(3-ethoxypropylamino)butanenitrile?
The canonical SMILES for 3-(3-ethoxypropylamino)butanenitrile is CCOCCCNC(C)CC#N.
What is the InChIKey of 3-(3-ethoxypropylamino)butanenitrile?
The InChIKey is AIZNOEWLWWJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-12-8-4-7-11-9(2)5-6-10/h9,11H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-ethoxypropylamino)butanenitrile?
3-(3-ethoxypropylamino)butanenitrile has a molecular weight of 170.26 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylamino)butanenitrile is sourced from PubChem (CID 60913301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).