3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile

C15H22N4 — CID 54985970

IUPAC3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCN(C)CC1CCN(c2ccc(C#N)cc2N)CC1
InChIInChI=1S/C15H22N4/c1-18(2)11-12-5-7-19(8-6-12)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3
InChIKeySTWFOATZQWOOLZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile

3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile (PubChem CID 54985970) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
PubChem CID54985970
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCN(C)CC1CCN(c2ccc(C#N)cc2N)CC1
InChIInChI=1S/C15H22N4/c1-18(2)11-12-5-7-19(8-6-12)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3
InChIKeySTWFOATZQWOOLZ-UHFFFAOYSA-N
XLogP1.92
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile (CID 54985970) is 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile is CN(C)CC1CCN(c2ccc(C#N)cc2N)CC1.
What is the InChIKey of 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is STWFOATZQWOOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-18(2)11-12-5-7-19(8-6-12)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3.
What are the key properties of 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile?
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 54985970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).