2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile

C7H11N3O — CID 23448542

IUPAC2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCCO
InChIInChI=1S/C7H11N3O/c8-2-5-10(6-3-9)4-1-7-11/h11H,1,4-7H2
InChIKeyCIBXMUPRZKOIPF-UHFFFAOYSA-N
MW153.19 g/mol
LogP-0.28
Rot. Bonds5

About 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile

2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile (PubChem CID 23448542) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile
PubChem CID23448542
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCCO
InChIInChI=1S/C7H11N3O/c8-2-5-10(6-3-9)4-1-7-11/h11H,1,4-7H2
InChIKeyCIBXMUPRZKOIPF-UHFFFAOYSA-N
XLogP-0.28
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile 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 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile (CID 23448542) is 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile is N#CCN(CC#N)CCCO.
What is the InChIKey of 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile?
The InChIKey is CIBXMUPRZKOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c8-2-5-10(6-3-9)4-1-7-11/h11H,1,4-7H2.
What are the key properties of 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile?
2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile has a molecular weight of 153.19 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(3-hydroxypropyl)amino]acetonitrile is sourced from PubChem (CID 23448542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).