3-[[(E)-hept-1-enyl]amino]propanenitrile

C10H18N2 — CID 101282817

IUPAC3-[[(E)-hept-1-enyl]amino]propanenitrile
SMILESCCCCC/C=C/NCCC#N
InChIInChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11/h6,9,12H,2-5,7,10H2,1H3/b9-6+
InChIKeyRDASZJRPIFKCHE-RMKNXTFCSA-N
MW166.27 g/mol
LogP2.58
Rot. Bonds7

About 3-[[(E)-hept-1-enyl]amino]propanenitrile

3-[[(E)-hept-1-enyl]amino]propanenitrile (PubChem CID 101282817) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-[[(E)-hept-1-enyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(E)-hept-1-enyl]amino]propanenitrile
PubChem CID101282817
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-[[(E)-hept-1-enyl]amino]propanenitrile
SMILESCCCCC/C=C/NCCC#N
InChIInChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11/h6,9,12H,2-5,7,10H2,1H3/b9-6+
InChIKeyRDASZJRPIFKCHE-RMKNXTFCSA-N
XLogP2.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(E)-hept-1-enyl]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

Related Compounds

(E)-dec-4-enenitrile
CID 88850530
N-but-1-enyl-N'-dec-1-enylethane-1,2-diamine
CID 88826631
(5E,7E)-tetradeca-5,7-dienenitrile
CID 11989535
octadec-6-enenitrile
CID 54098739
(Z)-N-butylhex-1-en-1-amine
CID 146262840
N'-[(E)-hexadec-1-enyl]ethane-1,2-diamine
CID 22930941
N'-[(E)-tricos-1-enyl]ethane-1,2-diamine
CID 22930928
3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
CID 21115448
(4E,7Z)-trideca-4,7-dienenitrile
CID 14381080
N'-oct-1-enylhexane-1,6-diamine
CID 139771497
3-[[(E)-dec-6-enyl]amino]propanenitrile
CID 101282868
N'-[2-[2-[2-(dodec-1-enylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 139695762

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-hept-1-enyl]amino]propanenitrile?
The IUPAC name of 3-[[(E)-hept-1-enyl]amino]propanenitrile (CID 101282817) is 3-[[(E)-hept-1-enyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(E)-hept-1-enyl]amino]propanenitrile?
The canonical SMILES for 3-[[(E)-hept-1-enyl]amino]propanenitrile is CCCCC/C=C/NCCC#N.
What is the InChIKey of 3-[[(E)-hept-1-enyl]amino]propanenitrile?
The InChIKey is RDASZJRPIFKCHE-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11/h6,9,12H,2-5,7,10H2,1H3/b9-6+.
What are the key properties of 3-[[(E)-hept-1-enyl]amino]propanenitrile?
3-[[(E)-hept-1-enyl]amino]propanenitrile has a molecular weight of 166.27 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-hept-1-enyl]amino]propanenitrile is sourced from PubChem (CID 101282817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).