4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline

C14H20N2O — CID 58962402

IUPAC4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline
SMILESCc1cc(OCCCN2CC=CC2)ccc1N
InChIInChI=1S/C14H20N2O/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h2-3,5-6,11H,4,7-10,15H2,1H3
InChIKeyLPNOZXFBULWXJW-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.22
Rot. Bonds5

About 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline

4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline (PubChem CID 58962402) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline
PubChem CID58962402
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline
SMILESCc1cc(OCCCN2CC=CC2)ccc1N
InChIInChI=1S/C14H20N2O/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h2-3,5-6,11H,4,7-10,15H2,1H3
InChIKeyLPNOZXFBULWXJW-UHFFFAOYSA-N
XLogP2.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
2-methyl-4-nonoxyaniline
CID 43128997
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223
4-[2-(3,4-difluorophenoxy)ethoxy]-2-methylaniline
CID 39379204
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
1-[2-(4-amino-3-methylphenoxy)ethyl]-5-bromopyridin-2-one
CID 82152119
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline?
The IUPAC name of 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline (CID 58962402) is 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline.
What is the SMILES notation for 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline?
The canonical SMILES for 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline is Cc1cc(OCCCN2CC=CC2)ccc1N.
What is the InChIKey of 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline?
The InChIKey is LPNOZXFBULWXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h2-3,5-6,11H,4,7-10,15H2,1H3.
What are the key properties of 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline?
4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline has a molecular weight of 232.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline is sourced from PubChem (CID 58962402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).