3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile

C15H21N3 — CID 43775849

IUPAC3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCN(C)CC1)c1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(14-5-3-4-13(10-14)11-16)17-15-6-8-18(2)9-7-15/h3-5,10,12,15,17H,6-9H2,1-2H3
InChIKeyGNZISUDSTZKDOW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.30
Rot. Bonds3

About 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile

3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 43775849) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
PubChem CID43775849
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCN(C)CC1)c1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(14-5-3-4-13(10-14)11-16)17-15-6-8-18(2)9-7-15/h3-5,10,12,15,17H,6-9H2,1-2H3
InChIKeyGNZISUDSTZKDOW-UHFFFAOYSA-N
XLogP2.30
TPSA39.06 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 81342944
3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43761537
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-methylazepan-4-amine
CID 81366828
N-[3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]phenyl]acetamide
CID 43206478
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzenesulfonamide
CID 43775785
1-methyl-N-[(1S)-1-phenylethyl]azepan-4-amine
CID 81350289
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
CID 61207369

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile (CID 43775849) is 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile is CC(NC1CCN(C)CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is GNZISUDSTZKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12(14-5-3-4-13(10-14)11-16)17-15-6-8-18(2)9-7-15/h3-5,10,12,15,17H,6-9H2,1-2H3.
What are the key properties of 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile?
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43775849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).