3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile

C16H23N3 — CID 28657390

IUPAC3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCN2CCCCC2)c1
InChIInChI=1S/C16H23N3/c17-13-15-6-4-7-16(12-15)14-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,12,18H,1-3,5,8-11,14H2
InChIKeyWGIAQWXZBZXFLP-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds6

About 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile

3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile (PubChem CID 28657390) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
PubChem CID28657390
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCN2CCCCC2)c1
InChIInChI=1S/C16H23N3/c17-13-15-6-4-7-16(12-15)14-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,12,18H,1-3,5,8-11,14H2
InChIKeyWGIAQWXZBZXFLP-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
N-[(3-cyclopropylphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 79979264
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
3-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]benzonitrile
CID 55066732
N-benzyl-6-piperidin-1-ylhexan-1-amine
CID 54404338
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
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914

Frequently Asked Questions

What is the IUPAC name of 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile?
The IUPAC name of 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile (CID 28657390) is 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile is N#Cc1cccc(CNCCCN2CCCCC2)c1.
What is the InChIKey of 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile?
The InChIKey is WGIAQWXZBZXFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c17-13-15-6-4-7-16(12-15)14-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,12,18H,1-3,5,8-11,14H2.
What are the key properties of 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile?
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 28657390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).