1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol

C18H31NO3 — CID 171859115

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO3/c1-17(2,3)12-8-11(15(21)14(20)10-19-7)9-13(16(12)22)18(4,5)6/h8-9,14-15,19-22H,10H2,1-7H3
InChIKeyYCDMWRXQKSTYJL-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.60
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol

1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859115) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859115
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO3/c1-17(2,3)12-8-11(15(21)14(20)10-19-7)9-13(16(12)22)18(4,5)6/h8-9,14-15,19-22H,10H2,1-7H3
InChIKeyYCDMWRXQKSTYJL-UHFFFAOYSA-N
XLogP2.60
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
1-(3-hydroxy-5-methylphenyl)-3-(methylamino)propane-1,2-diol
CID 171857583
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
CID 171858536
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859245
3-(methylamino)-1-thiophen-3-ylpropane-1,2-diol
CID 171857359
1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol
CID 171859224
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859115) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is YCDMWRXQKSTYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-17(2,3)12-8-11(15(21)14(20)10-19-7)9-13(16(12)22)18(4,5)6/h8-9,14-15,19-22H,10H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 309.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).