1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol

C19H21ClFNO4 — CID 51160302

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
SMILESCN(Cc1c(F)cccc1Cl)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClFNO4/c1-22(9-15-16(20)3-2-4-17(15)21)8-14(23)11-24-10-13-5-6-18-19(7-13)26-12-25-18/h2-7,14,23H,8-12H2,1H3
InChIKeyZUALAAALHYJOBV-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.22
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol (PubChem CID 51160302) has the molecular formula C19H21ClFNO4 and a molecular weight of 381.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
PubChem CID51160302
Molecular FormulaC19H21ClFNO4
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
SMILESCN(Cc1c(F)cccc1Cl)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClFNO4/c1-22(9-15-16(20)3-2-4-17(15)21)8-14(23)11-24-10-13-5-6-18-19(7-13)26-12-25-18/h2-7,14,23H,8-12H2,1H3
InChIKeyZUALAAALHYJOBV-UHFFFAOYSA-N
XLogP3.22
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
(2S)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 2090777
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
(2S)-1-[(2-chlorophenyl)methoxy]-3-[(3-fluorophenyl)methyl-methylamino]propan-2-ol
CID 2532709
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 18224684
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol (CID 51160302) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol is CN(Cc1c(F)cccc1Cl)CC(O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol?
The InChIKey is ZUALAAALHYJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4/c1-22(9-15-16(20)3-2-4-17(15)21)8-14(23)11-24-10-13-5-6-18-19(7-13)26-12-25-18/h2-7,14,23H,8-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol has a molecular weight of 381.83 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 51160302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).