2-[(1-aminonaphthalen-2-yl)amino]propanenitrile

C13H13N3 — CID 23196314

IUPAC2-[(1-aminonaphthalen-2-yl)amino]propanenitrile
SMILESCC(C#N)Nc1ccc2ccccc2c1N
InChIInChI=1S/C13H13N3/c1-9(8-14)16-12-7-6-10-4-2-3-5-11(10)13(12)15/h2-7,9,16H,15H2,1H3
InChIKeyVSRIHFZIKWZTJL-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.75
Rot. Bonds2

About 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile

2-[(1-aminonaphthalen-2-yl)amino]propanenitrile (PubChem CID 23196314) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-[(1-aminonaphthalen-2-yl)amino]propanenitrile
PubChem CID23196314
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[(1-aminonaphthalen-2-yl)amino]propanenitrile
SMILESCC(C#N)Nc1ccc2ccccc2c1N
InChIInChI=1S/C13H13N3/c1-9(8-14)16-12-7-6-10-4-2-3-5-11(10)13(12)15/h2-7,9,16H,15H2,1H3
InChIKeyVSRIHFZIKWZTJL-UHFFFAOYSA-N
XLogP2.75
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile?
The IUPAC name of 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile (CID 23196314) is 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile.
What is the SMILES notation for 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile?
The canonical SMILES for 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile is CC(C#N)Nc1ccc2ccccc2c1N.
What is the InChIKey of 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile?
The InChIKey is VSRIHFZIKWZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9(8-14)16-12-7-6-10-4-2-3-5-11(10)13(12)15/h2-7,9,16H,15H2,1H3.
What are the key properties of 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile?
2-[(1-aminonaphthalen-2-yl)amino]propanenitrile has a molecular weight of 211.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminonaphthalen-2-yl)amino]propanenitrile is sourced from PubChem (CID 23196314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).