2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one

C13H19NO3 — CID 13080781

IUPAC2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-8(14-13(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8,14-16H,1-4H3
InChIKeyMXBUOKSIVLLYLM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds3

About 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one

2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 13080781) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
PubChem CID13080781
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-8(14-13(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8,14-16H,1-4H3
InChIKeyMXBUOKSIVLLYLM-UHFFFAOYSA-N
XLogP2.06
TPSA69.56 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 ≤ 52.06
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

2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
N-[4-[2-(tert-butylamino)propanoyl]phenyl]acetamide
CID 13458401
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 57391452

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one (CID 13080781) is 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one is CC(NC(C)(C)C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one?
The InChIKey is MXBUOKSIVLLYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(14-13(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8,14-16H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one?
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 237.30 g/mol, XLogP of 2.06, 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-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 13080781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).