4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile

C19H22N2O3 — CID 111112420

IUPAC4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
SMILESCC(c1cccc(O)c1)N(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C19H22N2O3/c1-14(16-4-3-5-17(22)10-16)21(2)12-18(23)13-24-19-8-6-15(11-20)7-9-19/h3-10,14,18,22-23H,12-13H2,1-2H3
InChIKeyINPPGEFMHSTBGZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.70
Rot. Bonds7

About 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile

4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile (PubChem CID 111112420) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
PubChem CID111112420
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
SMILESCC(c1cccc(O)c1)N(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C19H22N2O3/c1-14(16-4-3-5-17(22)10-16)21(2)12-18(23)13-24-19-8-6-15(11-20)7-9-19/h3-10,14,18,22-23H,12-13H2,1-2H3
InChIKeyINPPGEFMHSTBGZ-UHFFFAOYSA-N
XLogP2.70
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 60568162
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
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-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol
CID 41092609

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile (CID 111112420) is 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile is CC(c1cccc(O)c1)N(C)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile?
The InChIKey is INPPGEFMHSTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14(16-4-3-5-17(22)10-16)21(2)12-18(23)13-24-19-8-6-15(11-20)7-9-19/h3-10,14,18,22-23H,12-13H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile?
4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile is sourced from PubChem (CID 111112420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).