2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile

C16H23N3 — CID 117004844

IUPAC2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile
SMILESCc1ccc(N2CCCC(N(C)CC#N)C2)c(C)c1
InChIInChI=1S/C16H23N3/c1-13-6-7-16(14(2)11-13)19-9-4-5-15(12-19)18(3)10-8-17/h6-7,11,15H,4-5,9-10,12H2,1-3H3
InChIKeyNPIIAXCPRJRIER-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.73
Rot. Bonds3

About 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile

2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile (PubChem CID 117004844) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile
PubChem CID117004844
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile
SMILESCc1ccc(N2CCCC(N(C)CC#N)C2)c(C)c1
InChIInChI=1S/C16H23N3/c1-13-6-7-16(14(2)11-13)19-9-4-5-15(12-19)18(3)10-8-17/h6-7,11,15H,4-5,9-10,12H2,1-3H3
InChIKeyNPIIAXCPRJRIER-UHFFFAOYSA-N
XLogP2.73
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile (CID 117004844) is 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile is Cc1ccc(N2CCCC(N(C)CC#N)C2)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile?
The InChIKey is NPIIAXCPRJRIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13-6-7-16(14(2)11-13)19-9-4-5-15(12-19)18(3)10-8-17/h6-7,11,15H,4-5,9-10,12H2,1-3H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile?
2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile is sourced from PubChem (CID 117004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).