3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile

C16H14Cl2N2 — CID 114846328

IUPAC3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(Cl)ccc1CCl
InChIInChI=1S/C16H14Cl2N2/c17-12-13-7-8-14(18)11-16(13)20(10-4-9-19)15-5-2-1-3-6-15/h1-3,5-8,11H,4,10,12H2
InChIKeyQDESNZXHMNTRKS-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.13
Rot. Bonds5

About 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile

3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile (PubChem CID 114846328) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
PubChem CID114846328
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(Cl)ccc1CCl
InChIInChI=1S/C16H14Cl2N2/c17-12-13-7-8-14(18)11-16(13)20(10-4-9-19)15-5-2-1-3-6-15/h1-3,5-8,11H,4,10,12H2
InChIKeyQDESNZXHMNTRKS-UHFFFAOYSA-N
XLogP5.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile (CID 114846328) is 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile is N#CCCN(c1ccccc1)c1cc(Cl)ccc1CCl.
What is the InChIKey of 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The InChIKey is QDESNZXHMNTRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c17-12-13-7-8-14(18)11-16(13)20(10-4-9-19)15-5-2-1-3-6-15/h1-3,5-8,11H,4,10,12H2.
What are the key properties of 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile has a molecular weight of 305.21 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile is sourced from PubChem (CID 114846328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).