2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile

C14H18N2O — CID 81281553

IUPAC2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESCc1cc(OCCN2CCCC2)ccc1C#N
InChIInChI=1S/C14H18N2O/c1-12-10-14(5-4-13(12)11-15)17-9-8-16-6-2-3-7-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNYCNKSBANVLDMJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.34
Rot. Bonds4

About 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile

2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile (PubChem CID 81281553) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
PubChem CID81281553
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESCc1cc(OCCN2CCCC2)ccc1C#N
InChIInChI=1S/C14H18N2O/c1-12-10-14(5-4-13(12)11-15)17-9-8-16-6-2-3-7-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNYCNKSBANVLDMJ-UHFFFAOYSA-N
XLogP2.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The IUPAC name of 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile (CID 81281553) is 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile is Cc1cc(OCCN2CCCC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The InChIKey is NYCNKSBANVLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-12-10-14(5-4-13(12)11-15)17-9-8-16-6-2-3-7-16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile?
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 81281553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).