3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile

C16H21NO3 — CID 103715719

IUPAC3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
SMILESCC(C)Oc1cccc(C(O)C2(C#N)CCCOC2)c1
InChIInChI=1S/C16H21NO3/c1-12(2)20-14-6-3-5-13(9-14)15(18)16(10-17)7-4-8-19-11-16/h3,5-6,9,12,15,18H,4,7-8,11H2,1-2H3
InChIKeyNAHJPMARXXYAKK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.83
Rot. Bonds4

About 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile

3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile (PubChem CID 103715719) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
PubChem CID103715719
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
SMILESCC(C)Oc1cccc(C(O)C2(C#N)CCCOC2)c1
InChIInChI=1S/C16H21NO3/c1-12(2)20-14-6-3-5-13(9-14)15(18)16(10-17)7-4-8-19-11-16/h3,5-6,9,12,15,18H,4,7-8,11H2,1-2H3
InChIKeyNAHJPMARXXYAKK-UHFFFAOYSA-N
XLogP2.83
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
CID 103715865
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
CID 103715741
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79124042
1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
CID 79124056
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
CID 103715747
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile
CID 103715810
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile (CID 103715719) is 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile is CC(C)Oc1cccc(C(O)C2(C#N)CCCOC2)c1.
What is the InChIKey of 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile?
The InChIKey is NAHJPMARXXYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)20-14-6-3-5-13(9-14)15(18)16(10-17)7-4-8-19-11-16/h3,5-6,9,12,15,18H,4,7-8,11H2,1-2H3.
What are the key properties of 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile?
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).