4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile

C13H17N3O — CID 102777517

IUPAC4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2cc(C#N)ccc2N)C1CO
InChIInChI=1S/C13H17N3O/c1-9-4-5-16(13(9)8-17)12-6-10(7-14)2-3-11(12)15/h2-3,6,9,13,17H,4-5,8,15H2,1H3
InChIKeyMFHFPGISGPRIBU-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.35
Rot. Bonds2

About 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile

4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 102777517) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
PubChem CID102777517
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2cc(C#N)ccc2N)C1CO
InChIInChI=1S/C13H17N3O/c1-9-4-5-16(13(9)8-17)12-6-10(7-14)2-3-11(12)15/h2-3,6,9,13,17H,4-5,8,15H2,1H3
InChIKeyMFHFPGISGPRIBU-UHFFFAOYSA-N
XLogP1.35
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (CID 102777517) is 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is CC1CCN(c2cc(C#N)ccc2N)C1CO.
What is the InChIKey of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is MFHFPGISGPRIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-5-16(13(9)8-17)12-6-10(7-14)2-3-11(12)15/h2-3,6,9,13,17H,4-5,8,15H2,1H3.
What are the key properties of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 102777517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).