4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile

C14H20N2O2 — CID 43289032

IUPAC4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
SMILESCCCN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-3-8-16(2)10-13(17)11-18-14-6-4-12(9-15)5-7-14/h4-7,13,17H,3,8,10-11H2,1-2H3
InChIKeyREHHXNBAYAMBLR-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.64
Rot. Bonds7

About 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile

4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile (PubChem CID 43289032) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
PubChem CID43289032
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
SMILESCCCN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-3-8-16(2)10-13(17)11-18-14-6-4-12(9-15)5-7-14/h4-7,13,17H,3,8,10-11H2,1-2H3
InChIKeyREHHXNBAYAMBLR-UHFFFAOYSA-N
XLogP1.64
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 67918663

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile (CID 43289032) is 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile is CCCN(C)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile?
The InChIKey is REHHXNBAYAMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-8-16(2)10-13(17)11-18-14-6-4-12(9-15)5-7-14/h4-7,13,17H,3,8,10-11H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43289032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).