3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine

C19H21NO5 — CID 59144851

IUPAC3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
SMILESc1ccc2c(c1)OC[C@H](CNCCCOc1cccc3c1OCO3)O2
InChIInChI=1S/C19H21NO5/c1-2-6-16-15(5-1)22-12-14(25-16)11-20-9-4-10-21-17-7-3-8-18-19(17)24-13-23-18/h1-3,5-8,14,20H,4,9-13H2/t14-/m0/s1
InChIKeyFLMCINUIJUCQLH-AWEZNQCLSA-N
MW343.38 g/mol
LogP2.61
Rot. Bonds7

About 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine

3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine (PubChem CID 59144851) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
PubChem CID59144851
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
SMILESc1ccc2c(c1)OC[C@H](CNCCCOc1cccc3c1OCO3)O2
InChIInChI=1S/C19H21NO5/c1-2-6-16-15(5-1)22-12-14(25-16)11-20-9-4-10-21-17-7-3-8-18-19(17)24-13-23-18/h1-3,5-8,14,20H,4,9-13H2/t14-/m0/s1
InChIKeyFLMCINUIJUCQLH-AWEZNQCLSA-N
XLogP2.61
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.61
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

4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
N-[3-(1,3-benzodioxol-4-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
CID 23373762
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[2-(1,3-benzodioxol-4-yloxy)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 23373810
N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
CID 169103310
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)-4-phenylbutan-1-amine
CID 3807074
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine (CID 59144851) is 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine is c1ccc2c(c1)OC[C@H](CNCCCOc1cccc3c1OCO3)O2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine?
The InChIKey is FLMCINUIJUCQLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-6-16-15(5-1)22-12-14(25-16)11-20-9-4-10-21-17-7-3-8-18-19(17)24-13-23-18/h1-3,5-8,14,20H,4,9-13H2/t14-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine?
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine has a molecular weight of 343.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 59144851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).