3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile

C15H20N2O — CID 104876872

IUPAC3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESCC1CC(C)N(c2cc(C#N)ccc2[C@@H](C)O)C1
InChIInChI=1S/C15H20N2O/c1-10-6-11(2)17(9-10)15-7-13(8-16)4-5-14(15)12(3)18/h4-5,7,10-12,18H,6,9H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyVBLJZSHFSQJIKF-HTAVTVPLSA-N
MW244.34 g/mol
LogP2.85
Rot. Bonds2

About 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile

3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile (PubChem CID 104876872) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
PubChem CID104876872
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESCC1CC(C)N(c2cc(C#N)ccc2[C@@H](C)O)C1
InChIInChI=1S/C15H20N2O/c1-10-6-11(2)17(9-10)15-7-13(8-16)4-5-14(15)12(3)18/h4-5,7,10-12,18H,6,9H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyVBLJZSHFSQJIKF-HTAVTVPLSA-N
XLogP2.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102884564
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
CID 115644097
4-[(1R)-1-hydroxyethyl]-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102959955
4-(1-hydroxyethyl)-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102960028
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102889533
(1S)-1-[2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939735
3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102817496
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile (CID 104876872) is 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile is CC1CC(C)N(c2cc(C#N)ccc2[C@@H](C)O)C1.
What is the InChIKey of 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The InChIKey is VBLJZSHFSQJIKF-HTAVTVPLSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-6-11(2)17(9-10)15-7-13(8-16)4-5-14(15)12(3)18/h4-5,7,10-12,18H,6,9H2,1-3H3/t10?,11?,12-/m1/s1.
What are the key properties of 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile?
3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 104876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).