2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile

C13H16N2O — CID 66518964

IUPAC2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1[C@H]1CCCN1
InChIInChI=1S/C13H16N2O/c1-16-13-5-4-10(6-7-14)9-11(13)12-3-2-8-15-12/h4-5,9,12,15H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyLLOJFSMLUBNZQO-GFCCVEGCSA-N
MW216.28 g/mol
LogP2.19
Rot. Bonds3

About 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile

2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile (PubChem CID 66518964) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
PubChem CID66518964
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1[C@H]1CCCN1
InChIInChI=1S/C13H16N2O/c1-16-13-5-4-10(6-7-14)9-11(13)12-3-2-8-15-12/h4-5,9,12,15H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyLLOJFSMLUBNZQO-GFCCVEGCSA-N
XLogP2.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]pyrrolidine
CID 117371991
2-[2-methoxy-5-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile
CID 66518962
4-methoxy-3-[(2R)-pyrrolidin-2-yl]aniline
CID 66518354
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
2-[5-(1-fluoroethyl)-2-methoxyphenyl]pyrrolidine
CID 84688515
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidine
CID 77131939
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818
2-(3-methoxynaphthalen-2-yl)pyrrolidine
CID 4540361

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile (CID 66518964) is 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile is COc1ccc(CC#N)cc1[C@H]1CCCN1.
What is the InChIKey of 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile?
The InChIKey is LLOJFSMLUBNZQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-13-5-4-10(6-7-14)9-11(13)12-3-2-8-15-12/h4-5,9,12,15H,2-3,6,8H2,1H3/t12-/m1/s1.
What are the key properties of 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile?
2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(2R)-pyrrolidin-2-yl]phenyl]acetonitrile is sourced from PubChem (CID 66518964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).