2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile

C13H17N3O — CID 115499065

IUPAC2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N2CCC(CO)CC2)ccc1N
InChIInChI=1S/C13H17N3O/c14-8-11-7-12(1-2-13(11)15)16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,9,15H2
InChIKeyZWKGIMFBLPTFIS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.35
Rot. Bonds2

About 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile

2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 115499065) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
PubChem CID115499065
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N2CCC(CO)CC2)ccc1N
InChIInChI=1S/C13H17N3O/c14-8-11-7-12(1-2-13(11)15)16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,9,15H2
InChIKeyZWKGIMFBLPTFIS-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 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile (CID 115499065) is 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(N2CCC(CO)CC2)ccc1N.
What is the InChIKey of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is ZWKGIMFBLPTFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-11-7-12(1-2-13(11)15)16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,9,15H2.
What are the key properties of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
2-amino-5-[4-(hydroxymethyl)piperidin-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 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 115499065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).