3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile

C15H21N3 — CID 89155225

IUPAC3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile
SMILESCc1cc(N)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C15H21N3/c1-12-11-14(17)3-4-15(12)13-5-9-18(10-6-13)8-2-7-16/h3-4,11,13H,2,5-6,8-10,17H2,1H3
InChIKeyWVELKTIHEDEJAI-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.67
Rot. Bonds3

About 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile

3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile (PubChem CID 89155225) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile
PubChem CID89155225
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile
SMILESCc1cc(N)ccc1C1CCN(CCC#N)CC1
InChIInChI=1S/C15H21N3/c1-12-11-14(17)3-4-15(12)13-5-9-18(10-6-13)8-2-7-16/h3-4,11,13H,2,5-6,8-10,17H2,1H3
InChIKeyWVELKTIHEDEJAI-UHFFFAOYSA-N
XLogP2.67
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.67
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-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile (CID 89155225) is 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile is Cc1cc(N)ccc1C1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile?
The InChIKey is WVELKTIHEDEJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-11-14(17)3-4-15(12)13-5-9-18(10-6-13)8-2-7-16/h3-4,11,13H,2,5-6,8-10,17H2,1H3.
What are the key properties of 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile?
3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile has a molecular weight of 243.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-methylphenyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 89155225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).