3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile

C12H25N3O — CID 63286156

IUPAC3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile
SMILESCCCNCCCN(CCC#N)CCOC
InChIInChI=1S/C12H25N3O/c1-3-7-14-8-5-10-15(9-4-6-13)11-12-16-2/h14H,3-5,7-12H2,1-2H3
InChIKeyAUTNNMPGRQEFLB-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.24
Rot. Bonds11

About 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile

3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile (PubChem CID 63286156) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile
PubChem CID63286156
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile
SMILESCCCNCCCN(CCC#N)CCOC
InChIInChI=1S/C12H25N3O/c1-3-7-14-8-5-10-15(9-4-6-13)11-12-16-2/h14H,3-5,7-12H2,1-2H3
InChIKeyAUTNNMPGRQEFLB-UHFFFAOYSA-N
XLogP1.24
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile (CID 63286156) is 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile is CCCNCCCN(CCC#N)CCOC.
What is the InChIKey of 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile?
The InChIKey is AUTNNMPGRQEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-7-14-8-5-10-15(9-4-6-13)11-12-16-2/h14H,3-5,7-12H2,1-2H3.
What are the key properties of 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile?
3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile has a molecular weight of 227.35 g/mol, XLogP of 1.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[3-(propylamino)propyl]amino]propanenitrile is sourced from PubChem (CID 63286156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).