2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride

C12H18ClNO3 — CID 71316269

IUPAC2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;/h4-6,13-15H,7H2,1-3H3;1H
InChIKeyFGGRGJLIOYGPRD-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.09
Rot. Bonds3

About 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride

2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride (PubChem CID 71316269) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride
PubChem CID71316269
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;/h4-6,13-15H,7H2,1-3H3;1H
InChIKeyFGGRGJLIOYGPRD-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride (CID 71316269) is 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride is CC(C)(C)NCC(=O)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride?
The InChIKey is FGGRGJLIOYGPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;/h4-6,13-15H,7H2,1-3H3;1H.
What are the key properties of 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride?
2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 71316269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).