2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile

C14H18N2O2 — CID 106792418

IUPAC2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile
SMILESCOc1cc(COCC2CCNC2)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-17-14-6-11(2-3-13(14)7-15)9-18-10-12-4-5-16-8-12/h2-3,6,12,16H,4-5,8-10H2,1H3
InChIKeyZUWCKRFPBTZTRD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.69
Rot. Bonds5

About 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile

2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile (PubChem CID 106792418) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile
PubChem CID106792418
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile
SMILESCOc1cc(COCC2CCNC2)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-17-14-6-11(2-3-13(14)7-15)9-18-10-12-4-5-16-8-12/h2-3,6,12,16H,4-5,8-10H2,1H3
InChIKeyZUWCKRFPBTZTRD-UHFFFAOYSA-N
XLogP1.69
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-methoxyphenyl)methoxymethyl]pyrrolidine
CID 86321821
3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
CID 86321712
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
3-[(4-iodophenyl)methoxymethyl]pyrrolidine
CID 56830526
3-[(2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 53414657
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
(3R)-3-(phenylmethoxymethyl)pyrrolidine
CID 26192483
(3S)-3-[(4-propan-2-ylphenyl)methoxymethyl]pyrrolidine
CID 86325447
(3S)-3-[(3-bromophenyl)methoxymethyl]pyrrolidine
CID 86321723

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile (CID 106792418) is 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile is COc1cc(COCC2CCNC2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile?
The InChIKey is ZUWCKRFPBTZTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-14-6-11(2-3-13(14)7-15)9-18-10-12-4-5-16-8-12/h2-3,6,12,16H,4-5,8-10H2,1H3.
What are the key properties of 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile?
2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile is sourced from PubChem (CID 106792418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).