3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile

C15H22N2O2 — CID 61166644

IUPAC3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)CNCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)11-17-9-13(18)10-19-14-6-4-5-12(7-14)8-16/h4-7,13,17-18H,9-11H2,1-3H3
InChIKeyCYPYJDWDCYSKRX-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.93
Rot. Bonds6

About 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile

3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 61166644) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID61166644
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)CNCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)11-17-9-13(18)10-19-14-6-4-5-12(7-14)8-16/h4-7,13,17-18H,9-11H2,1-3H3
InChIKeyCYPYJDWDCYSKRX-UHFFFAOYSA-N
XLogP1.93
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
CID 114467656
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile (CID 61166644) is 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile is CC(C)(C)CNCC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is CYPYJDWDCYSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)11-17-9-13(18)10-19-14-6-4-5-12(7-14)8-16/h4-7,13,17-18H,9-11H2,1-3H3.
What are the key properties of 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile?
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 61166644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).