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

C26H29NO5 — CID 10599007

IUPAC2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyUNHGFWKSHHCRHF-DQEYMECFSA-N
MW435.52 g/mol
LogP4.56
Rot. Bonds9

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

2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine (PubChem CID 10599007) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine
PubChem CID10599007
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyUNHGFWKSHHCRHF-DQEYMECFSA-N
XLogP4.56
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.56
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 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine (CID 10599007) is 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine is COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine?
The InChIKey is UNHGFWKSHHCRHF-DQEYMECFSA-N. The full InChI is InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine?
2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine has a molecular weight of 435.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-N-[[(2S,3S)-3-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine is sourced from PubChem (CID 10599007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).