4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine

C20H23NO5 — CID 13289725

IUPAC4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCCOc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C20H23NO5/c1-2-6-19-17(5-1)23-13-16(26-19)12-21-9-3-4-10-22-15-7-8-18-20(11-15)25-14-24-18/h1-2,5-8,11,16,21H,3-4,9-10,12-14H2
InChIKeyXIURCTRZQONYIZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.00
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine

4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine (PubChem CID 13289725) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
PubChem CID13289725
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCCOc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C20H23NO5/c1-2-6-19-17(5-1)23-13-16(26-19)12-21-9-3-4-10-22-15-7-8-18-20(11-15)25-14-24-18/h1-2,5-8,11,16,21H,3-4,9-10,12-14H2
InChIKeyXIURCTRZQONYIZ-UHFFFAOYSA-N
XLogP3.00
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 102377841
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine
CID 59144891
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
N-[[5-(1,3-benzodioxol-5-yloxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62449795

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine (CID 13289725) is 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine is c1ccc2c(c1)OCC(CNCCCCOc1ccc3c(c1)OCO3)O2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The InChIKey is XIURCTRZQONYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-6-19-17(5-1)23-13-16(26-19)12-21-9-3-4-10-22-15-7-8-18-20(11-15)25-14-24-18/h1-2,5-8,11,16,21H,3-4,9-10,12-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine has a molecular weight of 357.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 13289725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).