N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine

C19H23NO5 — CID 13305910

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1
InChIKeyGYSZUJHYXCZAKI-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.51
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine (PubChem CID 13305910) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
PubChem CID13305910
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1
InChIKeyGYSZUJHYXCZAKI-AWEZNQCLSA-N
XLogP2.51
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine (CID 13305910) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine is COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The InChIKey is GYSZUJHYXCZAKI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine has a molecular weight of 345.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine is sourced from PubChem (CID 13305910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).