2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol

C25H27NO4 — CID 164620446

IUPAC2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO
InChIInChI=1S/C25H27NO4/c1-17-21(18-6-7-20(16-26-10-11-27)24(14-18)28-2)4-3-5-22(17)19-8-9-23-25(15-19)30-13-12-29-23/h3-9,14-15,26-27H,10-13,16H2,1-2H3
InChIKeyNIWQEBJMHBRIOF-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.19
Rot. Bonds7

About 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol

2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol (PubChem CID 164620446) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
PubChem CID164620446
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO
InChIInChI=1S/C25H27NO4/c1-17-21(18-6-7-20(16-26-10-11-27)24(14-18)28-2)4-3-5-22(17)19-8-9-23-25(15-19)30-13-12-29-23/h3-9,14-15,26-27H,10-13,16H2,1-2H3
InChIKeyNIWQEBJMHBRIOF-UHFFFAOYSA-N
XLogP4.19
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
CID 162674486
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164626699
2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
CID 138555285
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
CID 138606892
2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164625347
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
CID 164628918
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid
CID 130316789
2-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206787
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 155375209
2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol
CID 170696903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol (CID 164620446) is 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol?
The InChIKey is NIWQEBJMHBRIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-17-21(18-6-7-20(16-26-10-11-27)24(14-18)28-2)4-3-5-22(17)19-8-9-23-25(15-19)30-13-12-29-23/h3-9,14-15,26-27H,10-13,16H2,1-2H3.
What are the key properties of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol?
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 405.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 164620446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).