2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile

C17H25N3 — CID 56785970

IUPAC2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCCCN1CCC(N(C)Cc2ccccc2C#N)CC1
InChIInChI=1S/C17H25N3/c1-3-10-20-11-8-17(9-12-20)19(2)14-16-7-5-4-6-15(16)13-18/h4-7,17H,3,8-12,14H2,1-2H3
InChIKeyUTHMVUCCAVNZPM-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.86
Rot. Bonds5

About 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile

2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 56785970) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID56785970
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCCCN1CCC(N(C)Cc2ccccc2C#N)CC1
InChIInChI=1S/C17H25N3/c1-3-10-20-11-8-17(9-12-20)19(2)14-16-7-5-4-6-15(16)13-18/h4-7,17H,3,8-12,14H2,1-2H3
InChIKeyUTHMVUCCAVNZPM-UHFFFAOYSA-N
XLogP2.86
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile (CID 56785970) is 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile is CCCN1CCC(N(C)Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is UTHMVUCCAVNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-10-20-11-8-17(9-12-20)19(2)14-16-7-5-4-6-15(16)13-18/h4-7,17H,3,8-12,14H2,1-2H3.
What are the key properties of 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 56785970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).