2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol

C18H22N2O4 — CID 19891053

IUPAC2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNc1cccc(OCCCNCC2COc3c(O)cccc3O2)c1
InChIInChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-18-16(21)6-2-7-17(18)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2
InChIKeyRWVOBRFDSBMWGH-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.17
Rot. Bonds7

About 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol

2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 19891053) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID19891053
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNc1cccc(OCCCNCC2COc3c(O)cccc3O2)c1
InChIInChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-18-16(21)6-2-7-17(18)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2
InChIKeyRWVOBRFDSBMWGH-UHFFFAOYSA-N
XLogP2.17
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 19891053) is 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is Nc1cccc(OCCCNCC2COc3c(O)cccc3O2)c1.
What is the InChIKey of 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is RWVOBRFDSBMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-18-16(21)6-2-7-17(18)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2.
What are the key properties of 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 330.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 19891053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).