2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile

C14H18N2O2 — CID 117368202

IUPAC2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
SMILESCOc1cc(CC2CCCN2)cc(C#N)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(7-12-4-3-5-16-12)6-11(9-15)14(13)18-2/h6,8,12,16H,3-5,7H2,1-2H3
InChIKeyLEUKMKZVBJODHC-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.87
Rot. Bonds4

About 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile

2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile (PubChem CID 117368202) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
PubChem CID117368202
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
SMILESCOc1cc(CC2CCCN2)cc(C#N)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(7-12-4-3-5-16-12)6-11(9-15)14(13)18-2/h6,8,12,16H,3-5,7H2,1-2H3
InChIKeyLEUKMKZVBJODHC-UHFFFAOYSA-N
XLogP1.87
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117340394
2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
2-[[3,5-dimethoxy-4-(methoxymethyl)phenyl]methyl]pyrrolidine
CID 117417638
2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
CID 117476757
2-[(5-ethyl-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117377118
2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine
CID 117482277
2,3-dimethyl-5-(piperidin-2-ylmethyl)benzonitrile
CID 117329251
2-methoxy-6-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117316517
2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
CID 117368230
N-methyl-1-pyrrolidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 106602528
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-[[3,5-dimethoxy-4-(methoxymethyl)phenyl]methyl]piperidine
CID 117448273

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The IUPAC name of 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile (CID 117368202) is 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile.
What is the SMILES notation for 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The canonical SMILES for 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile is COc1cc(CC2CCCN2)cc(C#N)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The InChIKey is LEUKMKZVBJODHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-13-8-10(7-12-4-3-5-16-12)6-11(9-15)14(13)18-2/h6,8,12,16H,3-5,7H2,1-2H3.
What are the key properties of 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile is sourced from PubChem (CID 117368202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).