1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol

C18H21F2NO2 — CID 110877396

IUPAC1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCC(NCC(O)COCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO2/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-23-11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3
InChIKeyCRVXKSOTNVWREO-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.19
Rot. Bonds8

About 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol

1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 110877396) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol
PubChem CID110877396
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCC(NCC(O)COCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO2/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-23-11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3
InChIKeyCRVXKSOTNVWREO-UHFFFAOYSA-N
XLogP3.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741
1-phenylmethoxy-3-[[(1R)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 81393836
1-(2-methylpentan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 61469295
1-(3,4-difluorophenyl)-N-(2-phenylethyl)ethanamine
CID 43178590
1-(2-fluoro-5-methylanilino)-3-phenylmethoxypropan-2-ol
CID 60900779
1-ethoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954638
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 2118266
(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
CID 20840550
1-[[(1R)-1-cyclopentylethyl]amino]-3-phenylmethoxypropan-2-ol
CID 81394514
1-[1-(3,4-difluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103716969
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81348160
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol (CID 110877396) is 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol is CC(NCC(O)COCc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is CRVXKSOTNVWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-23-11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 321.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 110877396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).