1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

C17H23F2NO3 — CID 24713954

IUPAC1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO3/c1-3-8-23-13-16(21)12-20(7-4-9-22-2)11-14-5-6-15(18)10-17(14)19/h1,5-6,10,16,21H,4,7-9,11-13H2,2H3
InChIKeyFPKXASXATOTSPX-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.81
Rot. Bonds11

About 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713954) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713954
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO3/c1-3-8-23-13-16(21)12-20(7-4-9-22-2)11-14-5-6-15(18)10-17(14)19/h1,5-6,10,16,21H,4,7-9,11-13H2,2H3
InChIKeyFPKXASXATOTSPX-UHFFFAOYSA-N
XLogP1.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 42837102
(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162622
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713875
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93162626
1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713876
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2S)-1-[(2,4-difluorophenyl)methyl-propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93162660

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 24713954) is 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(CCCOC)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is FPKXASXATOTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-3-8-23-13-16(21)12-20(7-4-9-22-2)11-14-5-6-15(18)10-17(14)19/h1,5-6,10,16,21H,4,7-9,11-13H2,2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 327.37 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).