3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile

C13H27N3O2 — CID 113317541

IUPAC3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile
SMILESCOCCNCC(O)CN(CCC#N)CC(C)C
InChIInChI=1S/C13H27N3O2/c1-12(2)10-16(7-4-5-14)11-13(17)9-15-6-8-18-3/h12-13,15,17H,4,6-11H2,1-3H3
InChIKeyVULWZPBPYVGBCW-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.45
Rot. Bonds11

About 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile

3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 113317541) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile
PubChem CID113317541
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile
SMILESCOCCNCC(O)CN(CCC#N)CC(C)C
InChIInChI=1S/C13H27N3O2/c1-12(2)10-16(7-4-5-14)11-13(17)9-15-6-8-18-3/h12-13,15,17H,4,6-11H2,1-3H3
InChIKeyVULWZPBPYVGBCW-UHFFFAOYSA-N
XLogP0.45
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile (CID 113317541) is 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile is COCCNCC(O)CN(CCC#N)CC(C)C.
What is the InChIKey of 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is VULWZPBPYVGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(2)10-16(7-4-5-14)11-13(17)9-15-6-8-18-3/h12-13,15,17H,4,6-11H2,1-3H3.
What are the key properties of 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 257.38 g/mol, XLogP of 0.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 113317541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).