3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile

C17H15ClN2O — CID 107807535

IUPAC3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
SMILESC=CCOc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h2-8,10,20H,1,9,12H2
InChIKeyUJFDVDIVELZZOC-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.39
Rot. Bonds6

About 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile

3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile (PubChem CID 107807535) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
PubChem CID107807535
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
SMILESC=CCOc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h2-8,10,20H,1,9,12H2
InChIKeyUJFDVDIVELZZOC-UHFFFAOYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
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N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
2,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 30053969
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 63093448
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718
2-methoxy-4-methyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 60931237
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile (CID 107807535) is 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile is C=CCOc1ccc(CNc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile?
The InChIKey is UJFDVDIVELZZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h2-8,10,20H,1,9,12H2.
What are the key properties of 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile?
3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile has a molecular weight of 298.77 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107807535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).