2-(hexylamino)propanenitrile

C9H18N2 — CID 21433216

IUPAC2-(hexylamino)propanenitrile
SMILESCCCCCCNC(C)C#N
InChIInChI=1S/C9H18N2/c1-3-4-5-6-7-11-9(2)8-10/h9,11H,3-7H2,1-2H3
InChIKeyZTTWBBTXXSPAKG-UHFFFAOYSA-N
MW154.26 g/mol
LogP2.07
Rot. Bonds6

About 2-(hexylamino)propanenitrile

2-(hexylamino)propanenitrile (PubChem CID 21433216) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2-(hexylamino)propanenitrile.

Molecular Properties

Compound Name2-(hexylamino)propanenitrile
PubChem CID21433216
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2-(hexylamino)propanenitrile
SMILESCCCCCCNC(C)C#N
InChIInChI=1S/C9H18N2/c1-3-4-5-6-7-11-9(2)8-10/h9,11H,3-7H2,1-2H3
InChIKeyZTTWBBTXXSPAKG-UHFFFAOYSA-N
XLogP2.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hexylamino)propanenitrile 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-(hexylamino)propanenitrile?
The IUPAC name of 2-(hexylamino)propanenitrile (CID 21433216) is 2-(hexylamino)propanenitrile.
What is the SMILES notation for 2-(hexylamino)propanenitrile?
The canonical SMILES for 2-(hexylamino)propanenitrile is CCCCCCNC(C)C#N.
What is the InChIKey of 2-(hexylamino)propanenitrile?
The InChIKey is ZTTWBBTXXSPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-4-5-6-7-11-9(2)8-10/h9,11H,3-7H2,1-2H3.
What are the key properties of 2-(hexylamino)propanenitrile?
2-(hexylamino)propanenitrile has a molecular weight of 154.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)propanenitrile is sourced from PubChem (CID 21433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).