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

C13H21NO3 — CID 115122094

IUPAC3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
SMILESCOc1cc(C)c(C)cc1CNCC(O)CO
InChIInChI=1S/C13H21NO3/c1-9-4-11(6-14-7-12(16)8-15)13(17-3)5-10(9)2/h4-5,12,14-16H,6-8H2,1-3H3
InChIKeyVRSIYMMWSGQJAF-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.75
Rot. Bonds6

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

3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol (PubChem CID 115122094) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
PubChem CID115122094
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
SMILESCOc1cc(C)c(C)cc1CNCC(O)CO
InChIInChI=1S/C13H21NO3/c1-9-4-11(6-14-7-12(16)8-15)13(17-3)5-10(9)2/h4-5,12,14-16H,6-8H2,1-3H3
InChIKeyVRSIYMMWSGQJAF-UHFFFAOYSA-N
XLogP0.75
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122296
3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122097
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120540
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
(2R)-3-[(2,3-dimethoxyphenyl)methylamino]propane-1,2-diol
CID 96915436
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
N-ethyl-N'-[(2-methoxy-4,5-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115205818
3-[(2,5-dimethylthiophen-3-yl)methylamino]propane-1,2-diol
CID 66177586

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol (CID 115122094) is 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol is COc1cc(C)c(C)cc1CNCC(O)CO.
What is the InChIKey of 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol?
The InChIKey is VRSIYMMWSGQJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-4-11(6-14-7-12(16)8-15)13(17-3)5-10(9)2/h4-5,12,14-16H,6-8H2,1-3H3.
What are the key properties of 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol?
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 115122094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).