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

C18H17NO — CID 114601548

IUPAC3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2cccc(C3CCC3)c2)c1
InChIInChI=1S/C18H17NO/c19-12-13-4-1-8-16(10-13)18(20)17-9-3-7-15(11-17)14-5-2-6-14/h1,3-4,7-11,14,18,20H,2,5-6H2
InChIKeyDHYFLJFHIRPLGJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.91
Rot. Bonds3

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

3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile (PubChem CID 114601548) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
PubChem CID114601548
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2cccc(C3CCC3)c2)c1
InChIInChI=1S/C18H17NO/c19-12-13-4-1-8-16(10-13)18(20)17-9-3-7-15(11-17)14-5-2-6-14/h1,3-4,7-11,14,18,20H,2,5-6H2
InChIKeyDHYFLJFHIRPLGJ-UHFFFAOYSA-N
XLogP3.91
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile
CID 114520992
(3-cyclobutylphenyl)-(4-methoxyphenyl)methanol
CID 114601153
(3-cyclobutylphenyl)-cyclopropylmethanol
CID 114601273
3-(azepan-4-yl)benzonitrile
CID 141182585
(3-bromo-5-fluorophenyl)-(3-cyclobutylphenyl)methanol
CID 114602324
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
1-(3-cyclobutylphenyl)-2-cyclopropylethane-1,2-diol
CID 103456751
(1R)-1-(3-cyclobutylphenyl)-2,2,2-trifluoroethanol
CID 104939857
(4-chlorophenyl)-(3-cyclopropylphenyl)methanol
CID 79979843
(3-cyclopropyloxyphenyl)-(3-cyclopropylphenyl)methanol
CID 114520953
(3-cyclobutylphenyl)-(2-methylpyrimidin-4-yl)methanol
CID 114601558

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile (CID 114601548) is 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile is N#Cc1cccc(C(O)c2cccc(C3CCC3)c2)c1.
What is the InChIKey of 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile?
The InChIKey is DHYFLJFHIRPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c19-12-13-4-1-8-16(10-13)18(20)17-9-3-7-15(11-17)14-5-2-6-14/h1,3-4,7-11,14,18,20H,2,5-6H2.
What are the key properties of 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile?
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 114601548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).