3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile

C16H23N3 — CID 55066732

IUPAC3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile
SMILESCN1CCCCC1CCNCc1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-19-10-3-2-7-16(19)8-9-18-13-15-6-4-5-14(11-15)12-17/h4-6,11,16,18H,2-3,7-10,13H2,1H3
InChIKeyRZCUNCJYRSYOCS-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds5

About 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile

3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 55066732) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile
PubChem CID55066732
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile
SMILESCN1CCCCC1CCNCc1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-19-10-3-2-7-16(19)8-9-18-13-15-6-4-5-14(11-15)12-17/h4-6,11,16,18H,2-3,7-10,13H2,1H3
InChIKeyRZCUNCJYRSYOCS-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 60688002
[4-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]phenyl]methanol
CID 107230971
2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 60684733
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
N-(3-cyanophenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110864817
3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile
CID 119123213
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
N-benzyl-3-(1-methylpyrrolidin-2-yl)propan-1-amine
CID 102569971
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62416479
N-methyl-1-[3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]methanamine
CID 107914261

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile (CID 55066732) is 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile is CN1CCCCC1CCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is RZCUNCJYRSYOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-19-10-3-2-7-16(19)8-9-18-13-15-6-4-5-14(11-15)12-17/h4-6,11,16,18H,2-3,7-10,13H2,1H3.
What are the key properties of 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile?
3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 55066732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).