propane-1,3-diamine;prop-2-enenitrile

C6H13N3 — CID 88784773

IUPACpropane-1,3-diamine;prop-2-enenitrile
SMILESC=CC#N.NCCCN
InChIInChI=1S/C3H10N2.C3H3N/c4-2-1-3-5;1-2-3-4/h1-5H2;2H,1H2
InChIKeyMCKHBRREEFBNFR-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.01
Rot. Bonds2

About propane-1,3-diamine;prop-2-enenitrile

propane-1,3-diamine;prop-2-enenitrile (PubChem CID 88784773) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is propane-1,3-diamine;prop-2-enenitrile.

Molecular Properties

Compound Namepropane-1,3-diamine;prop-2-enenitrile
PubChem CID88784773
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Namepropane-1,3-diamine;prop-2-enenitrile
SMILESC=CC#N.NCCCN
InChIInChI=1S/C3H10N2.C3H3N/c4-2-1-3-5;1-2-3-4/h1-5H2;2H,1H2
InChIKeyMCKHBRREEFBNFR-UHFFFAOYSA-N
XLogP-0.01
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propane-1,3-diamine;prop-2-enenitrile 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 propane-1,3-diamine;prop-2-enenitrile?
The IUPAC name of propane-1,3-diamine;prop-2-enenitrile (CID 88784773) is propane-1,3-diamine;prop-2-enenitrile.
What is the SMILES notation for propane-1,3-diamine;prop-2-enenitrile?
The canonical SMILES for propane-1,3-diamine;prop-2-enenitrile is C=CC#N.NCCCN.
What is the InChIKey of propane-1,3-diamine;prop-2-enenitrile?
The InChIKey is MCKHBRREEFBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2.C3H3N/c4-2-1-3-5;1-2-3-4/h1-5H2;2H,1H2.
What are the key properties of propane-1,3-diamine;prop-2-enenitrile?
propane-1,3-diamine;prop-2-enenitrile has a molecular weight of 127.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diamine;prop-2-enenitrile is sourced from PubChem (CID 88784773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).