3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile

C14H18N2O — CID 65470583

IUPAC3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC1CCCN1
InChIInChI=1S/C14H18N2O/c1-10-6-12(8-15)7-11(2)14(10)17-9-13-4-3-5-16-13/h6-7,13,16H,3-5,9H2,1-2H3
InChIKeyRXIIFXLCUGHDHE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.31
Rot. Bonds3

About 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile

3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile (PubChem CID 65470583) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
PubChem CID65470583
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC1CCCN1
InChIInChI=1S/C14H18N2O/c1-10-6-12(8-15)7-11(2)14(10)17-9-13-4-3-5-16-13/h6-7,13,16H,3-5,9H2,1-2H3
InChIKeyRXIIFXLCUGHDHE-UHFFFAOYSA-N
XLogP2.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
2-[[(2R)-pyrrolidin-2-yl]methoxy]pyridine-4-carbonitrile
CID 94406446
(2R)-2-[(2,3,5-trimethylphenoxy)methyl]pyrrolidine
CID 102820009
4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
CID 107658250
2,4-dimethyl-6-(pyrrolidin-2-ylmethoxy)pyrimidine
CID 62348060
(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
CID 28750060
6-methyl-2-(pyrrolidin-2-ylmethoxy)pyridine-3-carbonitrile
CID 62348215
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine;hydrochloride
CID 69002051
2-[[(2R)-pyrrolidin-2-yl]methoxy]benzonitrile
CID 94406444

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile (CID 65470583) is 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCC1CCCN1.
What is the InChIKey of 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The InChIKey is RXIIFXLCUGHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-6-12(8-15)7-11(2)14(10)17-9-13-4-3-5-16-13/h6-7,13,16H,3-5,9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 65470583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).