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

C18H18N2O — CID 62102985

IUPAC4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
SMILESC=CCOc1ccccc1CNc1cc(C#N)ccc1C
InChIInChI=1S/C18H18N2O/c1-3-10-21-18-7-5-4-6-16(18)13-20-17-11-15(12-19)9-8-14(17)2/h3-9,11,20H,1,10,13H2,2H3
InChIKeyPUJRSEHIJYLBKC-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.04
Rot. Bonds6

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

4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile (PubChem CID 62102985) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
PubChem CID62102985
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
SMILESC=CCOc1ccccc1CNc1cc(C#N)ccc1C
InChIInChI=1S/C18H18N2O/c1-3-10-21-18-7-5-4-6-16(18)13-20-17-11-15(12-19)9-8-14(17)2/h3-9,11,20H,1,10,13H2,2H3
InChIKeyPUJRSEHIJYLBKC-UHFFFAOYSA-N
XLogP4.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.04
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-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile
CID 62103912
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43780942
2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43773432
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556317
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
CID 55114175
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
CID 126116679
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile (CID 62102985) is 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile is C=CCOc1ccccc1CNc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile?
The InChIKey is PUJRSEHIJYLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-10-21-18-7-5-4-6-16(18)13-20-17-11-15(12-19)9-8-14(17)2/h3-9,11,20H,1,10,13H2,2H3.
What are the key properties of 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile?
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 62102985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).