4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile

C15H20N2O — CID 107658250

IUPAC4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCCCC1CCCN1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)18-9-3-5-14-4-2-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3
InChIKeySPJGFBXWXBGRTL-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.78
Rot. Bonds5

About 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile

4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile (PubChem CID 107658250) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
PubChem CID107658250
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCCCC1CCCN1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)18-9-3-5-14-4-2-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3
InChIKeySPJGFBXWXBGRTL-UHFFFAOYSA-N
XLogP2.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(2,5-dimethylphenoxy)ethyl]piperidine
CID 28749787
3-fluoro-4-(2-piperidin-2-ylethoxy)benzonitrile
CID 62349113
2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
CID 63181099
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]ethyl]piperidine
CID 82354042
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-[2-[(2R)-piperidin-2-yl]ethoxy]benzonitrile
CID 21309815
3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 65470583
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
2-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
CID 62479956
2-[3-(2-chlorophenoxy)propyl]pyrrolidine
CID 62478542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile?
The IUPAC name of 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile (CID 107658250) is 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile?
The canonical SMILES for 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile is Cc1ccc(C#N)cc1OCCCC1CCCN1.
What is the InChIKey of 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile?
The InChIKey is SPJGFBXWXBGRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)18-9-3-5-14-4-2-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3.
What are the key properties of 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile?
4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile is sourced from PubChem (CID 107658250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).