2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile

C23H26N2O3 — CID 119126366

IUPAC2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CNC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C23H26N2O3/c24-15-19-5-1-2-6-20(19)17-26-22-7-3-4-18(14-22)16-25-21-8-10-23(11-9-21)27-12-13-28-23/h1-7,14,21,25H,8-13,16-17H2
InChIKeyNUFRLEADMWBEQC-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.91
Rot. Bonds6

About 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile

2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 119126366) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
PubChem CID119126366
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CNC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C23H26N2O3/c24-15-19-5-1-2-6-20(19)17-26-22-7-3-4-18(14-22)16-25-21-8-10-23(11-9-21)27-12-13-28-23/h1-7,14,21,25H,8-13,16-17H2
InChIKeyNUFRLEADMWBEQC-UHFFFAOYSA-N
XLogP3.91
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
2-[[3-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119126415
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126397
2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111469092
N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43278533
(4R)-N-[(3-phenylmethoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96577043
N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 86779123
N-[[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 103046371
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 6471253

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile (CID 119126366) is 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(CNC2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is NUFRLEADMWBEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c24-15-19-5-1-2-6-20(19)17-26-22-7-3-4-18(14-22)16-25-21-8-10-23(11-9-21)27-12-13-28-23/h1-7,14,21,25H,8-13,16-17H2.
What are the key properties of 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile?
2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 378.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 119126366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).