1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

C24H24FNO4 — CID 42682349

IUPAC1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C24H24FNO4/c25-22-9-5-4-6-19(22)14-26(13-18-10-11-23-24(12-18)30-17-29-23)15-20(27)16-28-21-7-2-1-3-8-21/h1-12,20,27H,13-17H2
InChIKeyDBBZNOMZHYKVEQ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.00
Rot. Bonds9

About 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 42682349) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID42682349
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C24H24FNO4/c25-22-9-5-4-6-19(22)14-26(13-18-10-11-23-24(12-18)30-17-29-23)15-20(27)16-28-21-7-2-1-3-8-21/h1-12,20,27H,13-17H2
InChIKeyDBBZNOMZHYKVEQ-UHFFFAOYSA-N
XLogP4.00
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147393
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682239
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
(2R)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93164801
(2R)-1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-phenoxypropan-2-ol
CID 93147109
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
CID 163327826
1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007720
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164126

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 42682349) is 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is DBBZNOMZHYKVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c25-22-9-5-4-6-19(22)14-26(13-18-10-11-23-24(12-18)30-17-29-23)15-20(27)16-28-21-7-2-1-3-8-21/h1-12,20,27H,13-17H2.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 409.46 g/mol, XLogP of 4.00, 9 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-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 42682349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).