3-[N-(azetidin-3-yl)anilino]propanenitrile

C12H15N3 — CID 79468996

IUPAC3-[N-(azetidin-3-yl)anilino]propanenitrile
SMILESN#CCCN(c1ccccc1)C1CNC1
InChIInChI=1S/C12H15N3/c13-7-4-8-15(12-9-14-10-12)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,8-10H2
InChIKeyCLNNKUSJAPNXOF-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.38
Rot. Bonds4

About 3-[N-(azetidin-3-yl)anilino]propanenitrile

3-[N-(azetidin-3-yl)anilino]propanenitrile (PubChem CID 79468996) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[N-(azetidin-3-yl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(azetidin-3-yl)anilino]propanenitrile
PubChem CID79468996
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-[N-(azetidin-3-yl)anilino]propanenitrile
SMILESN#CCCN(c1ccccc1)C1CNC1
InChIInChI=1S/C12H15N3/c13-7-4-8-15(12-9-14-10-12)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,8-10H2
InChIKeyCLNNKUSJAPNXOF-UHFFFAOYSA-N
XLogP1.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(azetidin-3-yl)anilino]propanenitrile?
The IUPAC name of 3-[N-(azetidin-3-yl)anilino]propanenitrile (CID 79468996) is 3-[N-(azetidin-3-yl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(azetidin-3-yl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(azetidin-3-yl)anilino]propanenitrile is N#CCCN(c1ccccc1)C1CNC1.
What is the InChIKey of 3-[N-(azetidin-3-yl)anilino]propanenitrile?
The InChIKey is CLNNKUSJAPNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c13-7-4-8-15(12-9-14-10-12)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,8-10H2.
What are the key properties of 3-[N-(azetidin-3-yl)anilino]propanenitrile?
3-[N-(azetidin-3-yl)anilino]propanenitrile has a molecular weight of 201.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(azetidin-3-yl)anilino]propanenitrile is sourced from PubChem (CID 79468996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).