2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile

C21H24N2O3 — CID 119126398

IUPAC2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C21H24N2O3/c22-13-18-5-1-2-6-19(18)15-26-20-7-3-4-17(12-20)14-23-16-21(24)8-10-25-11-9-21/h1-7,12,23-24H,8-11,14-16H2
InChIKeyZNEUTGWIOZJKHQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.77
Rot. Bonds7

About 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile

2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 119126398) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
PubChem CID119126398
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C21H24N2O3/c22-13-18-5-1-2-6-19(18)15-26-20-7-3-4-17(12-20)14-23-16-21(24)8-10-25-11-9-21/h1-7,12,23-24H,8-11,14-16H2
InChIKeyZNEUTGWIOZJKHQ-UHFFFAOYSA-N
XLogP2.77
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 119115069
2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126366
4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 103645114
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 166209562
2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126397
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 86903076
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111469092
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile (CID 119126398) is 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(CNCC2(O)CCOCC2)c1.
What is the InChIKey of 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is ZNEUTGWIOZJKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-13-18-5-1-2-6-19(18)15-26-20-7-3-4-17(12-20)14-23-16-21(24)8-10-25-11-9-21/h1-7,12,23-24H,8-11,14-16H2.
What are the key properties of 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile?
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 119126398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).