3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile

C13H17N3 — CID 30031874

IUPAC3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
SMILESC[C@@H]1CCCCN1c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3/c1-10-4-2-3-7-16(10)13-6-5-11(9-14)8-12(13)15/h5-6,8,10H,2-4,7,15H2,1H3/t10-/m1/s1
InChIKeyNPEGKGABRQRYKQ-SNVBAGLBSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds1

About 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile

3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile (PubChem CID 30031874) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
PubChem CID30031874
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
SMILESC[C@@H]1CCCCN1c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3/c1-10-4-2-3-7-16(10)13-6-5-11(9-14)8-12(13)15/h5-6,8,10H,2-4,7,15H2,1H3/t10-/m1/s1
InChIKeyNPEGKGABRQRYKQ-SNVBAGLBSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile?
The IUPAC name of 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile (CID 30031874) is 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile is C[C@@H]1CCCCN1c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile?
The InChIKey is NPEGKGABRQRYKQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-4-2-3-7-16(10)13-6-5-11(9-14)8-12(13)15/h5-6,8,10H,2-4,7,15H2,1H3/t10-/m1/s1.
What are the key properties of 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile?
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 30031874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).