4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile

C17H22N2O — CID 106787494

IUPAC4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC2CC3CCC2C3)ccc1C#N
InChIInChI=1S/C17H22N2O/c1-20-17-8-13(3-5-15(17)9-18)10-19-11-16-7-12-2-4-14(16)6-12/h3,5,8,12,14,16,19H,2,4,6-7,10-11H2,1H3
InChIKeyBCTVYKLVIGENGR-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.09
Rot. Bonds5

About 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile

4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile (PubChem CID 106787494) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
PubChem CID106787494
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC2CC3CCC2C3)ccc1C#N
InChIInChI=1S/C17H22N2O/c1-20-17-8-13(3-5-15(17)9-18)10-19-11-16-7-12-2-4-14(16)6-12/h3,5,8,12,14,16,19H,2,4,6-7,10-11H2,1H3
InChIKeyBCTVYKLVIGENGR-UHFFFAOYSA-N
XLogP3.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
CID 63681912
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 62734103
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxyphenol
CID 62734294
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile (CID 106787494) is 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile is COc1cc(CNCC2CC3CCC2C3)ccc1C#N.
What is the InChIKey of 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is BCTVYKLVIGENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-17-8-13(3-5-15(17)9-18)10-19-11-16-7-12-2-4-14(16)6-12/h3,5,8,12,14,16,19H,2,4,6-7,10-11H2,1H3.
What are the key properties of 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile?
4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).