2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile

C16H24N2O2 — CID 110932891

IUPAC2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile
SMILESCCC(O)(CC)CNCc1ccc(OC(C)C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(19,5-2)12-18-11-14-6-8-15(9-7-14)20-13(3)10-17/h6-9,13,18-19H,4-5,11-12H2,1-3H3
InChIKeyZPZIJKDTYBBQJF-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.62
Rot. Bonds8

About 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile

2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile (PubChem CID 110932891) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile
PubChem CID110932891
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile
SMILESCCC(O)(CC)CNCc1ccc(OC(C)C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(19,5-2)12-18-11-14-6-8-15(9-7-14)20-13(3)10-17/h6-9,13,18-19H,4-5,11-12H2,1-3H3
InChIKeyZPZIJKDTYBBQJF-UHFFFAOYSA-N
XLogP2.62
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
CID 111579300
3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
CID 62059388
2-[4-[2-(methylamino)propyl]phenoxy]propanenitrile
CID 115494683
3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114491976
2-[4-[(1R)-1-hydroxypropyl]phenoxy]propanenitrile
CID 63365561
3-[[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]methyl]pentan-3-ol
CID 62058897
3-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenol
CID 62316398
2-methyl-1-methylsulfanyl-3-[(4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 103682969
N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide
CID 52524025
3-[[(3-chlorophenyl)methylamino]methyl]pentan-3-ol
CID 62059723
2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
CID 76915200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile (CID 110932891) is 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile is CCC(O)(CC)CNCc1ccc(OC(C)C#N)cc1.
What is the InChIKey of 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile?
The InChIKey is ZPZIJKDTYBBQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-16(19,5-2)12-18-11-14-6-8-15(9-7-14)20-13(3)10-17/h6-9,13,18-19H,4-5,11-12H2,1-3H3.
What are the key properties of 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile?
2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 110932891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).