5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile

C18H25ClN2O — CID 172620321

IUPAC5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile
SMILESCCOCC1CC(C)N(CCc2cc(Cl)cc(C#N)c2C)C1
InChIInChI=1S/C18H25ClN2O/c1-4-22-12-15-7-13(2)21(11-15)6-5-16-8-18(19)9-17(10-20)14(16)3/h8-9,13,15H,4-7,11-12H2,1-3H3
InChIKeyAGUNHSRKILVMFN-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.81
Rot. Bonds6

About 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile

5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile (PubChem CID 172620321) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile
PubChem CID172620321
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile
SMILESCCOCC1CC(C)N(CCc2cc(Cl)cc(C#N)c2C)C1
InChIInChI=1S/C18H25ClN2O/c1-4-22-12-15-7-13(2)21(11-15)6-5-16-8-18(19)9-17(10-20)14(16)3/h8-9,13,15H,4-7,11-12H2,1-3H3
InChIKeyAGUNHSRKILVMFN-UHFFFAOYSA-N
XLogP3.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile?
The IUPAC name of 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile (CID 172620321) is 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile is CCOCC1CC(C)N(CCc2cc(Cl)cc(C#N)c2C)C1.
What is the InChIKey of 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile?
The InChIKey is AGUNHSRKILVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-4-22-12-15-7-13(2)21(11-15)6-5-16-8-18(19)9-17(10-20)14(16)3/h8-9,13,15H,4-7,11-12H2,1-3H3.
What are the key properties of 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile?
5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile has a molecular weight of 320.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 172620321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).