1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile

C17H23NO2 — CID 103376277

IUPAC1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CCCCC1c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(19)14(2)20-17(12-18)11-7-6-10-16(17)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,6-7,10-11H2,1-2H3
InChIKeyLHINKXWWIOUMPF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.39
Rot. Bonds4

About 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile

1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile (PubChem CID 103376277) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
PubChem CID103376277
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CCCCC1c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(19)14(2)20-17(12-18)11-7-6-10-16(17)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,6-7,10-11H2,1-2H3
InChIKeyLHINKXWWIOUMPF-UHFFFAOYSA-N
XLogP3.39
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6S,8R)-8-phenyl-6-[(1R)-1-phenylethoxy]bicyclo[4.2.0]octane-7,7-dicarbonitrile
CID 11893741
2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
CID 105403267
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
1-(2-methylbutyl)-2-phenylcyclohexan-1-ol
CID 65147898
cis-(1R,2S)-1-[(2R)-but-3-en-2-yl]-2-phenylcyclohexan-1-ol
CID 102289513
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
1-(ethoxymethyl)-2-phenylcyclohexan-1-ol
CID 79566677
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
1-(2-methoxyphenyl)-2-phenylcyclohexan-1-amine
CID 60798881
1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
CID 105401973

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile (CID 103376277) is 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile is CC(O)C(C)OC1(C#N)CCCCC1c1ccccc1.
What is the InChIKey of 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile?
The InChIKey is LHINKXWWIOUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(19)14(2)20-17(12-18)11-7-6-10-16(17)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,6-7,10-11H2,1-2H3.
What are the key properties of 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile?
1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 103376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).