3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile

C16H23N3 — CID 81342944

IUPAC3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCN(C)C(C)C1)c1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-12-9-16(7-8-19(12)3)18-13(2)15-6-4-5-14(10-15)11-17/h4-6,10,12-13,16,18H,7-9H2,1-3H3
InChIKeyHSKJBVDDCRXJIV-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.69
Rot. Bonds3

About 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile

3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 81342944) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
PubChem CID81342944
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCN(C)C(C)C1)c1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-12-9-16(7-8-19(12)3)18-13(2)15-6-4-5-14(10-15)11-17/h4-6,10,12-13,16,18H,7-9H2,1-3H3
InChIKeyHSKJBVDDCRXJIV-UHFFFAOYSA-N
XLogP2.69
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43775849
N-[1-(3-fluorophenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 81300776
N-[1-(3-methoxyphenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 79690675
3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43761537
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
N-[1-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 79145243
1,2-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidin-4-amine
CID 79144680
N-[1-(4-methoxyphenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 81333341
1,5-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]pyrrolidin-3-amine
CID 81467257
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile (CID 81342944) is 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile is CC(NC1CCN(C)C(C)C1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is HSKJBVDDCRXJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-9-16(7-8-19(12)3)18-13(2)15-6-4-5-14(10-15)11-17/h4-6,10,12-13,16,18H,7-9H2,1-3H3.
What are the key properties of 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile?
3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 81342944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).