3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile

C16H15ClN2 — CID 28946405

IUPAC3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ccc(CCl)cc1
InChIInChI=1S/C16H15ClN2/c17-13-14-7-9-16(10-8-14)19(12-4-11-18)15-5-2-1-3-6-15/h1-3,5-10H,4,12-13H2
InChIKeyYKEXCGYIVWWSBE-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.48
Rot. Bonds5

About 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile

3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile (PubChem CID 28946405) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
PubChem CID28946405
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ccc(CCl)cc1
InChIInChI=1S/C16H15ClN2/c17-13-14-7-9-16(10-8-14)19(12-4-11-18)15-5-2-1-3-6-15/h1-3,5-10H,4,12-13H2
InChIKeyYKEXCGYIVWWSBE-UHFFFAOYSA-N
XLogP4.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.48
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-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946406
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
CID 112646897
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
3-(N-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]anilino)propanenitrile
CID 103938313
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
CID 81146902

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile (CID 28946405) is 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile is N#CCCN(c1ccccc1)c1ccc(CCl)cc1.
What is the InChIKey of 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile?
The InChIKey is YKEXCGYIVWWSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c17-13-14-7-9-16(10-8-14)19(12-4-11-18)15-5-2-1-3-6-15/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile?
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile has a molecular weight of 270.76 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile is sourced from PubChem (CID 28946405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).