4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile

C20H22N2O2 — CID 119123274

IUPAC4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
SMILESC=CCc1cc(CNCc2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O2/c1-4-5-18-10-17(11-19(23-2)20(18)24-3)14-22-13-16-8-6-15(12-21)7-9-16/h4,6-11,22H,1,5,13-14H2,2-3H3
InChIKeyIHRNNNSYKMEUOA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.59
Rot. Bonds8

About 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile

4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile (PubChem CID 119123274) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
PubChem CID119123274
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
SMILESC=CCc1cc(CNCc2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O2/c1-4-5-18-10-17(11-19(23-2)20(18)24-3)14-22-13-16-8-6-15(12-21)7-9-16/h4,6-11,22H,1,5,13-14H2,2-3H3
InChIKeyIHRNNNSYKMEUOA-UHFFFAOYSA-N
XLogP3.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
CID 47002651
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 119123332
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 119123247
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile (CID 119123274) is 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile is C=CCc1cc(CNCc2ccc(C#N)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is IHRNNNSYKMEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-5-18-10-17(11-19(23-2)20(18)24-3)14-22-13-16-8-6-15(12-21)7-9-16/h4,6-11,22H,1,5,13-14H2,2-3H3.
What are the key properties of 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile?
4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 119123274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).