3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile

C16H15N3 — CID 21330987

IUPAC3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc2ccccc2c1
InChIInChI=1S/C16H15N3/c17-9-3-11-19(12-4-10-18)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,11-12H2
InChIKeyPGDWPBRWNMVQFE-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile

3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile (PubChem CID 21330987) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
PubChem CID21330987
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc2ccccc2c1
InChIInChI=1S/C16H15N3/c17-9-3-11-19(12-4-10-18)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,11-12H2
InChIKeyPGDWPBRWNMVQFE-UHFFFAOYSA-N
XLogP3.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile (CID 21330987) is 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile is N#CCCN(CCC#N)c1ccc2ccccc2c1.
What is the InChIKey of 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile?
The InChIKey is PGDWPBRWNMVQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c17-9-3-11-19(12-4-10-18)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,11-12H2.
What are the key properties of 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile?
3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile has a molecular weight of 249.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile is sourced from PubChem (CID 21330987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).