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

C16H23N3O — CID 115889357

IUPAC2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC1CN(C)CCC1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O/c1-13-12-19(2)9-7-16(13)18-11-14-3-5-15(6-4-14)20-10-8-17/h3-6,13,16,18H,7,9-12H2,1-2H3
InChIKeyNDSNBHRSJRLCPH-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.02
Rot. Bonds5

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

2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 115889357) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID115889357
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC1CN(C)CCC1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O/c1-13-12-19(2)9-7-16(13)18-11-14-3-5-15(6-4-14)20-10-8-17/h3-6,13,16,18H,7,9-12H2,1-2H3
InChIKeyNDSNBHRSJRLCPH-UHFFFAOYSA-N
XLogP2.02
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 114503453
2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 113338430
N-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115888957
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
CID 114503535
N-[(3,5-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 113260030
N-[(4-imidazol-1-ylphenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115615497
N-[(4-ethoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 54950112
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115716425
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
N-[(4-butoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 61462393
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
(3S,4R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98772907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile (CID 115889357) is 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile is CC1CN(C)CCC1NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is NDSNBHRSJRLCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-12-19(2)9-7-16(13)18-11-14-3-5-15(6-4-14)20-10-8-17/h3-6,13,16,18H,7,9-12H2,1-2H3.
What are the key properties of 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 115889357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).