3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

C16H24N2O2 — CID 53364041

IUPAC3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESC=CCOCc1cc(N)ccc1OCCN1CCCC1
InChIInChI=1S/C16H24N2O2/c1-2-10-19-13-14-12-15(17)5-6-16(14)20-11-9-18-7-3-4-8-18/h2,5-6,12H,1,3-4,7-11,13,17H2
InChIKeyAFXLLLIKSUPLOQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.45
Rot. Bonds8

About 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 53364041) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID53364041
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESC=CCOCc1cc(N)ccc1OCCN1CCCC1
InChIInChI=1S/C16H24N2O2/c1-2-10-19-13-14-12-15(17)5-6-16(14)20-11-9-18-7-3-4-8-18/h2,5-6,12H,1,3-4,7-11,13,17H2
InChIKeyAFXLLLIKSUPLOQ-UHFFFAOYSA-N
XLogP2.45
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (CID 53364041) is 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is C=CCOCc1cc(N)ccc1OCCN1CCCC1.
What is the InChIKey of 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is AFXLLLIKSUPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-10-19-13-14-12-15(17)5-6-16(14)20-11-9-18-7-3-4-8-18/h2,5-6,12H,1,3-4,7-11,13,17H2.
What are the key properties of 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 276.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 53364041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).