(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol

C13H21NO3 — CID 165351519

IUPAC(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
SMILESCOc1c(C)cc(C)cc1[C@@H](O)C[C@H](N)CO
InChIInChI=1S/C13H21NO3/c1-8-4-9(2)13(17-3)11(5-8)12(16)6-10(14)7-15/h4-5,10,12,15-16H,6-7,14H2,1-3H3/t10-,12-/m0/s1
InChIKeyZWIHVPRCCXOSST-JQWIXIFHSA-N
MW239.31 g/mol
LogP1.06
Rot. Bonds5

About (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol

(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol (PubChem CID 165351519) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
PubChem CID165351519
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
SMILESCOc1c(C)cc(C)cc1[C@@H](O)C[C@H](N)CO
InChIInChI=1S/C13H21NO3/c1-8-4-9(2)13(17-3)11(5-8)12(16)6-10(14)7-15/h4-5,10,12,15-16H,6-7,14H2,1-3H3/t10-,12-/m0/s1
InChIKeyZWIHVPRCCXOSST-JQWIXIFHSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82283950
2-[amino-(2-methoxy-3,5-dimethylphenyl)methyl]butan-1-ol
CID 116945325
4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 82366992
2-amino-3-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120568
1-(2-methoxy-3,5-dimethylphenyl)-N',N'-dimethylmethanediamine
CID 116909094
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
1-(2-methoxy-3,5-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948093
1-(2-methoxy-3,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3878762
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
2-(cyclohexylamino)-1-(2-methoxy-3,5-dimethylphenyl)ethanol
CID 82315590
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
CID 82216917
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
CID 116938182

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol?
The IUPAC name of (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol (CID 165351519) is (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol.
What is the SMILES notation for (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol?
The canonical SMILES for (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol is COc1c(C)cc(C)cc1[C@@H](O)C[C@H](N)CO.
What is the InChIKey of (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol?
The InChIKey is ZWIHVPRCCXOSST-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-4-9(2)13(17-3)11(5-8)12(16)6-10(14)7-15/h4-5,10,12,15-16H,6-7,14H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol?
(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol has a molecular weight of 239.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol is sourced from PubChem (CID 165351519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).