4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline

C14H22N2O — CID 121202650

IUPAC4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline
SMILESCCOCC1CN(c2ccc(N)cc2)CC1C
InChIInChI=1S/C14H22N2O/c1-3-17-10-12-9-16(8-11(12)2)14-6-4-13(15)5-7-14/h4-7,11-12H,3,8-10,15H2,1-2H3
InChIKeyAFGGRYMYJMBXNR-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.38
Rot. Bonds4

About 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline

4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline (PubChem CID 121202650) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline
PubChem CID121202650
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline
SMILESCCOCC1CN(c2ccc(N)cc2)CC1C
InChIInChI=1S/C14H22N2O/c1-3-17-10-12-9-16(8-11(12)2)14-6-4-13(15)5-7-14/h4-7,11-12H,3,8-10,15H2,1-2H3
InChIKeyAFGGRYMYJMBXNR-UHFFFAOYSA-N
XLogP2.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline?
The IUPAC name of 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline (CID 121202650) is 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline is CCOCC1CN(c2ccc(N)cc2)CC1C.
What is the InChIKey of 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline?
The InChIKey is AFGGRYMYJMBXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-17-10-12-9-16(8-11(12)2)14-6-4-13(15)5-7-14/h4-7,11-12H,3,8-10,15H2,1-2H3.
What are the key properties of 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline?
4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline has a molecular weight of 234.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline is sourced from PubChem (CID 121202650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).