3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile

C10H20N4O — CID 54354851

IUPAC3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile
SMILESC=NCCNCC(O)CCNCCC#N
InChIInChI=1S/C10H20N4O/c1-12-7-8-14-9-10(15)3-6-13-5-2-4-11/h10,13-15H,1-3,5-9H2
InChIKeyUIKBZUCCXLMYNJ-UHFFFAOYSA-N
MW212.30 g/mol
LogP-0.47
Rot. Bonds10

About 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile

3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile (PubChem CID 54354851) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile
PubChem CID54354851
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile
SMILESC=NCCNCC(O)CCNCCC#N
InChIInChI=1S/C10H20N4O/c1-12-7-8-14-9-10(15)3-6-13-5-2-4-11/h10,13-15H,1-3,5-9H2
InChIKeyUIKBZUCCXLMYNJ-UHFFFAOYSA-N
XLogP-0.47
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile?
The IUPAC name of 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile (CID 54354851) is 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile.
What is the SMILES notation for 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile?
The canonical SMILES for 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile is C=NCCNCC(O)CCNCCC#N.
What is the InChIKey of 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile?
The InChIKey is UIKBZUCCXLMYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O/c1-12-7-8-14-9-10(15)3-6-13-5-2-4-11/h10,13-15H,1-3,5-9H2.
What are the key properties of 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile?
3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile has a molecular weight of 212.30 g/mol, XLogP of -0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile is sourced from PubChem (CID 54354851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).