2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile

C15H21N3O — CID 65341117

IUPAC2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
SMILESCNC1CCCN(Cc2ccc(OC)c(C#N)c2)C1
InChIInChI=1S/C15H21N3O/c1-17-14-4-3-7-18(11-14)10-12-5-6-15(19-2)13(8-12)9-16/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3
InChIKeyCLUPAAQUEJEWBD-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.75
Rot. Bonds4

About 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile

2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile (PubChem CID 65341117) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
PubChem CID65341117
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
SMILESCNC1CCCN(Cc2ccc(OC)c(C#N)c2)C1
InChIInChI=1S/C15H21N3O/c1-17-14-4-3-7-18(11-14)10-12-5-6-15(19-2)13(8-12)9-16/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3
InChIKeyCLUPAAQUEJEWBD-UHFFFAOYSA-N
XLogP1.75
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile (CID 65341117) is 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile is CNC1CCCN(Cc2ccc(OC)c(C#N)c2)C1.
What is the InChIKey of 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is CLUPAAQUEJEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-14-4-3-7-18(11-14)10-12-5-6-15(19-2)13(8-12)9-16/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3.
What are the key properties of 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile?
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 65341117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).