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

C16H23N3O — CID 114503535

IUPAC3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC1CCN(C)CC1C
InChIInChI=1S/C16H23N3O/c1-12-11-19(2)7-6-15(12)18-10-14-8-13(9-17)4-5-16(14)20-3/h4-5,8,12,15,18H,6-7,10-11H2,1-3H3
InChIKeyWWZBTHJHXNSCST-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.00
Rot. Bonds4

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

3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile (PubChem CID 114503535) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
PubChem CID114503535
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC1CCN(C)CC1C
InChIInChI=1S/C16H23N3O/c1-12-11-19(2)7-6-15(12)18-10-14-8-13(9-17)4-5-16(14)20-3/h4-5,8,12,15,18H,6-7,10-11H2,1-3H3
InChIKeyWWZBTHJHXNSCST-UHFFFAOYSA-N
XLogP2.00
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115615486
2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 113338430
4-methoxy-3-[[(3-methoxycyclobutyl)amino]methyl]benzonitrile
CID 114119316
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
CID 115889357
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 114503453
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
CID 113428864
(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
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
CID 43179956
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile (CID 114503535) is 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNC1CCN(C)CC1C.
What is the InChIKey of 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile?
The InChIKey is WWZBTHJHXNSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-11-19(2)7-6-15(12)18-10-14-8-13(9-17)4-5-16(14)20-3/h4-5,8,12,15,18H,6-7,10-11H2,1-3H3.
What are the key properties of 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile?
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 114503535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).