3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile

C15H21NO4 — CID 107263213

IUPAC3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
SMILESCCCCOCC(O)COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C15H21NO4/c1-3-4-5-19-10-13(17)11-20-15-7-12(9-16)6-14(8-15)18-2/h6-8,13,17H,3-5,10-11H2,1-2H3
InChIKeyQUBTWUYUMRUIJA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds9

About 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile

3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile (PubChem CID 107263213) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
PubChem CID107263213
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
SMILESCCCCOCC(O)COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C15H21NO4/c1-3-4-5-19-10-13(17)11-20-15-7-12(9-16)6-14(8-15)18-2/h6-8,13,17H,3-5,10-11H2,1-2H3
InChIKeyQUBTWUYUMRUIJA-UHFFFAOYSA-N
XLogP2.12
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
CID 167021955
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-butoxy-5-methylbenzonitrile
CID 89108938

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile (CID 107263213) is 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile is CCCCOCC(O)COc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile?
The InChIKey is QUBTWUYUMRUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-5-19-10-13(17)11-20-15-7-12(9-16)6-14(8-15)18-2/h6-8,13,17H,3-5,10-11H2,1-2H3.
What are the key properties of 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile?
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 107263213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).