2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile

C16H25N3O — CID 43220892

IUPAC2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
SMILESCN(C)CC(C)(C)CNCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H25N3O/c1-16(2,13-19(3)4)12-18-11-14-5-7-15(8-6-14)20-10-9-17/h5-8,18H,10-13H2,1-4H3
InChIKeyAYYLPZBRSFAEIA-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.27
Rot. Bonds8

About 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile

2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 43220892) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
PubChem CID43220892
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
SMILESCN(C)CC(C)(C)CNCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H25N3O/c1-16(2,13-19(3)4)12-18-11-14-5-7-15(8-6-14)20-10-9-17/h5-8,18H,10-13H2,1-4H3
InChIKeyAYYLPZBRSFAEIA-UHFFFAOYSA-N
XLogP2.27
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
CID 106249817
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
N,N,2,2-tetramethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 28613557
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-[4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]phenoxy]acetonitrile
CID 78912493
N-[[4-(difluoromethyl)phenyl]methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 115523400
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile
CID 103922030
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 113242961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile (CID 43220892) is 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile is CN(C)CC(C)(C)CNCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is AYYLPZBRSFAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,13-19(3)4)12-18-11-14-5-7-15(8-6-14)20-10-9-17/h5-8,18H,10-13H2,1-4H3.
What are the key properties of 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile?
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 275.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43220892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).