3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile

C14H20N2O2 — CID 43288704

IUPAC3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2/c1-11(2)16(3)9-13(17)10-18-14-6-4-5-12(7-14)8-15/h4-7,11,13,17H,9-10H2,1-3H3
InChIKeyPEIPYQLXLOQRRU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.64
Rot. Bonds6

About 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile (PubChem CID 43288704) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
PubChem CID43288704
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2/c1-11(2)16(3)9-13(17)10-18-14-6-4-5-12(7-14)8-15/h4-7,11,13,17H,9-10H2,1-3H3
InChIKeyPEIPYQLXLOQRRU-UHFFFAOYSA-N
XLogP1.64
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 43290361
3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
CID 82737579
4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
CID 111112420
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile (CID 43288704) is 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile is CC(C)N(C)CC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile?
The InChIKey is PEIPYQLXLOQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)16(3)9-13(17)10-18-14-6-4-5-12(7-14)8-15/h4-7,11,13,17H,9-10H2,1-3H3.
What are the key properties of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile?
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43288704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).