3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol

C12H18FNO2 — CID 105371162

IUPAC3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCc1ccc(F)cc1CNCC(C)(O)CO
InChIInChI=1S/C12H18FNO2/c1-9-3-4-11(13)5-10(9)6-14-7-12(2,16)8-15/h3-5,14-16H,6-8H2,1-2H3
InChIKeyMVHMCMQIGRSELI-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.97
Rot. Bonds5

About 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol

3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 105371162) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol
PubChem CID105371162
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCc1ccc(F)cc1CNCC(C)(O)CO
InChIInChI=1S/C12H18FNO2/c1-9-3-4-11(13)5-10(9)6-14-7-12(2,16)8-15/h3-5,14-16H,6-8H2,1-2H3
InChIKeyMVHMCMQIGRSELI-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-[(5-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 104857334
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115968232
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
1-(ethylamino)-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105375921
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115968243
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104624967
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
N-[1-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 115968130
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol (CID 105371162) is 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol is Cc1ccc(F)cc1CNCC(C)(O)CO.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is MVHMCMQIGRSELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-9-3-4-11(13)5-10(9)6-14-7-12(2,16)8-15/h3-5,14-16H,6-8H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol?
3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 227.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 105371162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).