4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile

C16H24N2O3 — CID 107199656

IUPAC4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCCCO)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O3/c1-18(9-3-2-4-10-19)12-15(20)13-21-16-7-5-14(11-17)6-8-16/h5-8,15,19-20H,2-4,9-10,12-13H2,1H3
InChIKeyRXRWMTZBGSWBOB-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.39
Rot. Bonds10

About 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile

4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile (PubChem CID 107199656) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
PubChem CID107199656
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCCCO)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O3/c1-18(9-3-2-4-10-19)12-15(20)13-21-16-7-5-14(11-17)6-8-16/h5-8,15,19-20H,2-4,9-10,12-13H2,1H3
InChIKeyRXRWMTZBGSWBOB-UHFFFAOYSA-N
XLogP1.39
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
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
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
1-[4-(aminomethyl)phenoxy]-3-[methyl(pentyl)amino]propan-2-ol
CID 43294523
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
CID 110906642

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile (CID 107199656) is 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile is CN(CCCCCO)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile?
The InChIKey is RXRWMTZBGSWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18(9-3-2-4-10-19)12-15(20)13-21-16-7-5-14(11-17)6-8-16/h5-8,15,19-20H,2-4,9-10,12-13H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 107199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).