3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one

C13H19NO3 — CID 117347056

IUPAC3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(O)c(O)c(C(=O)CCN)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)8-6-9(10(15)4-5-14)12(17)11(16)7-8/h6-7,16-17H,4-5,14H2,1-3H3
InChIKeyMEKIFAHITFXWOX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.93
Rot. Bonds3

About 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one

3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one (PubChem CID 117347056) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
PubChem CID117347056
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(O)c(O)c(C(=O)CCN)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)8-6-9(10(15)4-5-14)12(17)11(16)7-8/h6-7,16-17H,4-5,14H2,1-3H3
InChIKeyMEKIFAHITFXWOX-UHFFFAOYSA-N
XLogP1.93
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
3-amino-1-(5-bromo-2-hydroxy-3-methylphenyl)propan-1-one
CID 117398348
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one
CID 23530127
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
3-amino-1-(3-bromo-5-ethyl-2-hydroxyphenyl)propan-1-one
CID 117432660
3-amino-1-(4-fluoro-5-hydroxy-2-methylphenyl)propan-1-one
CID 84774234
1-(3-acetyl-5-tert-butyl-2-hydroxyphenyl)ethanone
CID 71295421
3-amino-1-(3-hydroxynaphthalen-2-yl)propan-1-one
CID 117306698
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
CID 117376253
1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
CID 70555715

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one (CID 117347056) is 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one is CC(C)(C)c1cc(O)c(O)c(C(=O)CCN)c1.
What is the InChIKey of 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one?
The InChIKey is MEKIFAHITFXWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)8-6-9(10(15)4-5-14)12(17)11(16)7-8/h6-7,16-17H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one?
3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 117347056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).