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

C18H22N2O4 — CID 19891060

IUPAC3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNc1cccc(OCCCNCC2COc3cccc(O)c3O2)c1
InChIInChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-17-7-2-6-16(21)18(17)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2
InChIKeyLWLGEDYCQVSLMH-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.17
Rot. Bonds7

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

3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 19891060) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID19891060
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNc1cccc(OCCCNCC2COc3cccc(O)c3O2)c1
InChIInChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-17-7-2-6-16(21)18(17)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2
InChIKeyLWLGEDYCQVSLMH-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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Related Compounds

2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 19891053
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 19079015
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
1-[3-(3-aminophenoxy)propyl]-3-methylthiourea
CID 84816767
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea
CID 84816849
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 19891060) is 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is Nc1cccc(OCCCNCC2COc3cccc(O)c3O2)c1.
What is the InChIKey of 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is LWLGEDYCQVSLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c19-13-4-1-5-14(10-13)22-9-3-8-20-11-15-12-23-17-7-2-6-16(21)18(17)24-15/h1-2,4-7,10,15,20-21H,3,8-9,11-12,19H2.
What are the key properties of 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
3-[[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 3-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 19891060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).