3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

C14H21F2NO3 — CID 82850259

IUPAC3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1cc(F)c(OCC(O)CO)c(F)c1
InChIInChI=1S/C14H21F2NO3/c1-9(2)5-17-6-10-3-12(15)14(13(16)4-10)20-8-11(19)7-18/h3-4,9,11,17-19H,5-8H2,1-2H3
InChIKeyIDOAZABNPLQTCE-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.44
Rot. Bonds8

About 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 82850259) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID82850259
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1cc(F)c(OCC(O)CO)c(F)c1
InChIInChI=1S/C14H21F2NO3/c1-9(2)5-17-6-10-3-12(15)14(13(16)4-10)20-8-11(19)7-18/h3-4,9,11,17-19H,5-8H2,1-2H3
InChIKeyIDOAZABNPLQTCE-UHFFFAOYSA-N
XLogP1.44
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104805341
N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 79883874
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989
1-ethoxy-3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 107688740
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
2-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 79883879
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (CID 82850259) is 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is CC(C)CNCc1cc(F)c(OCC(O)CO)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is IDOAZABNPLQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-9(2)5-17-6-10-3-12(15)14(13(16)4-10)20-8-11(19)7-18/h3-4,9,11,17-19H,5-8H2,1-2H3.
What are the key properties of 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 289.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 82850259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).