3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile

C19H20N2O — CID 77086540

IUPAC3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1C1(O)CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C19H20N2O/c1-15-5-2-3-8-18(15)19(22)9-10-21(14-19)13-17-7-4-6-16(11-17)12-20/h2-8,11,22H,9-10,13-14H2,1H3
InChIKeyRDKHEWWYNWQXPQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.96
Rot. Bonds3

About 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile

3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 77086540) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID77086540
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1C1(O)CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C19H20N2O/c1-15-5-2-3-8-18(15)19(22)9-10-21(14-19)13-17-7-4-6-16(11-17)12-20/h2-8,11,22H,9-10,13-14H2,1H3
InChIKeyRDKHEWWYNWQXPQ-UHFFFAOYSA-N
XLogP2.96
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
1-benzyl-3-(2,3-dimethylphenyl)piperidin-3-ol;hydrochloride
CID 19095553
1-benzyl-3-naphthalen-1-ylpyrrolidin-3-ol
CID 2894128
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
CID 77083235
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487811
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 77086540) is 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile is Cc1ccccc1C1(O)CCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is RDKHEWWYNWQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-15-5-2-3-8-18(15)19(22)9-10-21(14-19)13-17-7-4-6-16(11-17)12-20/h2-8,11,22H,9-10,13-14H2,1H3.
What are the key properties of 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 77086540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).