2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile

C13H17N3O — CID 113444673

IUPAC2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2cccc(C#N)c2N)CC1
InChIInChI=1S/C13H17N3O/c1-17-11-5-7-16(8-6-11)12-4-2-3-10(9-14)13(12)15/h2-4,11H,5-8,15H2,1H3
InChIKeyMOCODVPCJBFIAC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.76
Rot. Bonds2

About 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile

2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile (PubChem CID 113444673) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
PubChem CID113444673
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2cccc(C#N)c2N)CC1
InChIInChI=1S/C13H17N3O/c1-17-11-5-7-16(8-6-11)12-4-2-3-10(9-14)13(12)15/h2-4,11H,5-8,15H2,1H3
InChIKeyMOCODVPCJBFIAC-UHFFFAOYSA-N
XLogP1.76
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729
2-amino-3-(4-propylazepan-1-yl)benzonitrile
CID 104716806
2-amino-5-(4-methoxypiperidin-1-yl)benzonitrile
CID 113323838
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 104716925
2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 23293075
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
4-(2-fluorophenyl)-2-(4-methoxypiperidin-1-yl)benzonitrile
CID 171037846
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile (CID 113444673) is 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile is COC1CCN(c2cccc(C#N)c2N)CC1.
What is the InChIKey of 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile?
The InChIKey is MOCODVPCJBFIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-11-5-7-16(8-6-11)12-4-2-3-10(9-14)13(12)15/h2-4,11H,5-8,15H2,1H3.
What are the key properties of 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile?
2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 113444673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).