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

C15H21N3 — CID 113338430

IUPAC2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CN(C)CCC1NCc1ccccc1C#N
InChIInChI=1S/C15H21N3/c1-12-11-18(2)8-7-15(12)17-10-14-6-4-3-5-13(14)9-16/h3-6,12,15,17H,7-8,10-11H2,1-2H3
InChIKeyDCRDXCTWGJVSOC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds3

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

2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 113338430) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID113338430
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CN(C)CCC1NCc1ccccc1C#N
InChIInChI=1S/C15H21N3/c1-12-11-18(2)8-7-15(12)17-10-14-6-4-3-5-13(14)9-16/h3-6,12,15,17H,7-8,10-11H2,1-2H3
InChIKeyDCRDXCTWGJVSOC-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 115907050
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
CID 114503535
1,3-dimethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 115615373
1,3-dimethyl-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 115619138
2-cyano-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 115753517
1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
CID 114503511
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 114503453
(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 159445315
2-[[(2-hydroxycyclopentyl)amino]methyl]benzonitrile
CID 115768010
1,3-dimethyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
CID 115615391
2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
CID 115889357
2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
CID 115768121

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile (CID 113338430) is 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile is CC1CN(C)CCC1NCc1ccccc1C#N.
What is the InChIKey of 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is DCRDXCTWGJVSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-11-18(2)8-7-15(12)17-10-14-6-4-3-5-13(14)9-16/h3-6,12,15,17H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 113338430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).