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

C16H14Cl2N2 — CID 28946406

IUPAC3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cccc(Cl)c1CCl
InChIInChI=1S/C16H14Cl2N2/c17-12-14-15(18)8-4-9-16(14)20(11-5-10-19)13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2
InChIKeyWPLXBFNTOXSDSX-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.13
Rot. Bonds5

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

3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile (PubChem CID 28946406) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
PubChem CID28946406
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cccc(Cl)c1CCl
InChIInChI=1S/C16H14Cl2N2/c17-12-14-15(18)8-4-9-16(14)20(11-5-10-19)13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2
InChIKeyWPLXBFNTOXSDSX-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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Related Compounds

3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
CID 81146902
3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
CID 115994820
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974
3-(N-[6-(methylamino)-2-pyridinyl]anilino)propanenitrile
CID 80755033
3-[3-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 63567830
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
CID 62589022
3-(N-quinolin-4-ylanilino)propanenitrile
CID 61341174
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059

Frequently Asked Questions

What is the IUPAC name of 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile (CID 28946406) is 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile is N#CCCN(c1ccccc1)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
The InChIKey is WPLXBFNTOXSDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c17-12-14-15(18)8-4-9-16(14)20(11-5-10-19)13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2.
What are the key properties of 3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile?
3-(N-[3-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-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile is sourced from PubChem (CID 28946406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).