3-[[(Z)-octadec-9-enyl]amino]propanenitrile

C21H40N2 — CID 6438051

IUPAC3-[[(Z)-octadec-9-enyl]amino]propanenitrile
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC#N
InChIInChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-18,20-21H2,1H3/b10-9-
InChIKeyWFWQUQYVEYXMPO-KTKRTIGZSA-N
MW320.57 g/mol
LogP6.53
Rot. Bonds18

About 3-[[(Z)-octadec-9-enyl]amino]propanenitrile

3-[[(Z)-octadec-9-enyl]amino]propanenitrile (PubChem CID 6438051) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enyl]amino]propanenitrile
PubChem CID6438051
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name3-[[(Z)-octadec-9-enyl]amino]propanenitrile
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC#N
InChIInChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-18,20-21H2,1H3/b10-9-
InChIKeyWFWQUQYVEYXMPO-KTKRTIGZSA-N
XLogP6.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propanenitrile?
The IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propanenitrile (CID 6438051) is 3-[[(Z)-octadec-9-enyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(Z)-octadec-9-enyl]amino]propanenitrile?
The canonical SMILES for 3-[[(Z)-octadec-9-enyl]amino]propanenitrile is CCCCCCCC/C=C\CCCCCCCCNCCC#N.
What is the InChIKey of 3-[[(Z)-octadec-9-enyl]amino]propanenitrile?
The InChIKey is WFWQUQYVEYXMPO-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-18,20-21H2,1H3/b10-9-.
What are the key properties of 3-[[(Z)-octadec-9-enyl]amino]propanenitrile?
3-[[(Z)-octadec-9-enyl]amino]propanenitrile has a molecular weight of 320.57 g/mol, XLogP of 6.53, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enyl]amino]propanenitrile is sourced from PubChem (CID 6438051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).