3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile

C19H22N2O2 — CID 119111294

IUPAC3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(C)c(C(C)NCc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C19H22N2O2/c1-13-8-18(22-3)19(23-4)10-17(13)14(2)21-12-16-7-5-6-15(9-16)11-20/h5-10,14,21H,12H2,1-4H3
InChIKeyZENDPRSJFNGNGC-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.73
Rot. Bonds6

About 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile

3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 119111294) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
PubChem CID119111294
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(C)c(C(C)NCc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C19H22N2O2/c1-13-8-18(22-3)19(23-4)10-17(13)14(2)21-12-16-7-5-6-15(9-16)11-20/h5-10,14,21H,12H2,1-4H3
InChIKeyZENDPRSJFNGNGC-UHFFFAOYSA-N
XLogP3.73
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 60918789
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 43435446
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile (CID 119111294) is 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile is COc1cc(C)c(C(C)NCc2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is ZENDPRSJFNGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-8-18(22-3)19(23-4)10-17(13)14(2)21-12-16-7-5-6-15(9-16)11-20/h5-10,14,21H,12H2,1-4H3.
What are the key properties of 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile?
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 119111294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).