3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile

C17H15NO2 — CID 114520992

IUPAC3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2cccc(OC3CC3)c2)c1
InChIInChI=1S/C17H15NO2/c18-11-12-3-1-4-13(9-12)17(19)14-5-2-6-16(10-14)20-15-7-8-15/h1-6,9-10,15,17,19H,7-8H2
InChIKeySTWJGYUTMZYBJK-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.18
Rot. Bonds4

About 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile

3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile (PubChem CID 114520992) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile
PubChem CID114520992
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2cccc(OC3CC3)c2)c1
InChIInChI=1S/C17H15NO2/c18-11-12-3-1-4-13(9-12)17(19)14-5-2-6-16(10-14)20-15-7-8-15/h1-6,9-10,15,17,19H,7-8H2
InChIKeySTWJGYUTMZYBJK-UHFFFAOYSA-N
XLogP3.18
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyclopropyloxyphenyl)-(3-iodophenyl)methanol
CID 115838435
(3-cyclopropyloxyphenyl)-(3-cyclopropylphenyl)methanol
CID 114520953
(3-cyclopropyloxyphenyl)-(3,5-difluorophenyl)methanol
CID 114521308
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
(3-cyclopropyloxyphenyl)-(4-methylsulfanylphenyl)methanol
CID 115838445
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
(3-chloro-5-fluorophenyl)-(3-cyclopropyloxyphenyl)methanol
CID 114521051
(3-cyclopropyloxyphenyl)-(1-methylpyrazol-4-yl)methanol
CID 114520812
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
(3-cyclopropyloxyphenyl)-(2,4-dimethylphenyl)methanol
CID 114520837
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile (CID 114520992) is 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile is N#Cc1cccc(C(O)c2cccc(OC3CC3)c2)c1.
What is the InChIKey of 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile?
The InChIKey is STWJGYUTMZYBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c18-11-12-3-1-4-13(9-12)17(19)14-5-2-6-16(10-14)20-15-7-8-15/h1-6,9-10,15,17,19H,7-8H2.
What are the key properties of 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile?
3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 114520992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).