3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile

C17H18N2O2 — CID 107467080

IUPAC3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
SMILESCOCc1cccc(CNc2c(C#N)cccc2OC)c1
InChIInChI=1S/C17H18N2O2/c1-20-12-14-6-3-5-13(9-14)11-19-17-15(10-18)7-4-8-16(17)21-2/h3-9,19H,11-12H2,1-2H3
InChIKeyJOHVTLHBECTOBI-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.33
Rot. Bonds6

About 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile

3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile (PubChem CID 107467080) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
PubChem CID107467080
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
SMILESCOCc1cccc(CNc2c(C#N)cccc2OC)c1
InChIInChI=1S/C17H18N2O2/c1-20-12-14-6-3-5-13(9-14)11-19-17-15(10-18)7-4-8-16(17)21-2/h3-9,19H,11-12H2,1-2H3
InChIKeyJOHVTLHBECTOBI-UHFFFAOYSA-N
XLogP3.33
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile (CID 107467080) is 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile is COCc1cccc(CNc2c(C#N)cccc2OC)c1.
What is the InChIKey of 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The InChIKey is JOHVTLHBECTOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-12-14-6-3-5-13(9-14)11-19-17-15(10-18)7-4-8-16(17)21-2/h3-9,19H,11-12H2,1-2H3.
What are the key properties of 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 107467080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).