3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol

C12H18FNO2 — CID 82850908

IUPAC3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(CNCC(O)CO)cc(C)c1F
InChIInChI=1S/C12H18FNO2/c1-8-3-10(4-9(2)12(8)13)5-14-6-11(16)7-15/h3-4,11,14-16H,5-7H2,1-2H3
InChIKeyBYITUJFOWXTLMS-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.89
Rot. Bonds5

About 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol

3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol (PubChem CID 82850908) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
PubChem CID82850908
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(CNCC(O)CO)cc(C)c1F
InChIInChI=1S/C12H18FNO2/c1-8-3-10(4-9(2)12(8)13)5-14-6-11(16)7-15/h3-4,11,14-16H,5-7H2,1-2H3
InChIKeyBYITUJFOWXTLMS-UHFFFAOYSA-N
XLogP0.89
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
CID 66473650
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
CID 103258518
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
CID 115122159
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411774
3-[[3-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol
CID 107230520
3-[(2,4-difluorophenyl)methylamino]propane-1,2-diol
CID 66174825
3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850259
3-[(2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122127
3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol (CID 82850908) is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol is Cc1cc(CNCC(O)CO)cc(C)c1F.
What is the InChIKey of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol?
The InChIKey is BYITUJFOWXTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8-3-10(4-9(2)12(8)13)5-14-6-11(16)7-15/h3-4,11,14-16H,5-7H2,1-2H3.
What are the key properties of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol?
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol has a molecular weight of 227.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 82850908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).