4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile

C14H18N2O — CID 113372899

IUPAC4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCN(c2cc(C#N)ccc2[C@@H](C)O)C1
InChIInChI=1S/C14H18N2O/c1-10-5-6-16(9-10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3/t10?,11-/m1/s1
InChIKeyILYHHYAUTZOPHN-RRKGBCIJSA-N
MW230.31 g/mol
LogP2.46
Rot. Bonds2

About 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile

4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 113372899) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID113372899
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1CCN(c2cc(C#N)ccc2[C@@H](C)O)C1
InChIInChI=1S/C14H18N2O/c1-10-5-6-16(9-10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3/t10?,11-/m1/s1
InChIKeyILYHHYAUTZOPHN-RRKGBCIJSA-N
XLogP2.46
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile (CID 113372899) is 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile is CC1CCN(c2cc(C#N)ccc2[C@@H](C)O)C1.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is ILYHHYAUTZOPHN-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-5-6-16(9-10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile?
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113372899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).