1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one

C17H27NO3 — CID 142638548

IUPAC1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(CO)(C(=O)c1cccc(N)c1O)C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-15(2,3)17(10-19,16(4,5)6)14(21)11-8-7-9-12(18)13(11)20/h7-9,19-20H,10,18H2,1-6H3
InChIKeyMOHKFVGFOKCIOG-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.23
Rot. Bonds3

About 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one

1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one (PubChem CID 142638548) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one
PubChem CID142638548
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(CO)(C(=O)c1cccc(N)c1O)C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-15(2,3)17(10-19,16(4,5)6)14(21)11-8-7-9-12(18)13(11)20/h7-9,19-20H,10,18H2,1-6H3
InChIKeyMOHKFVGFOKCIOG-UHFFFAOYSA-N
XLogP3.23
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 114174076
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ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
3-amino-2-hydroxybenzoic acid;2-hydroxybenzoic acid
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3-amino-2-hydroxy-N-methoxy-N-methylbenzamide
CID 58735961
3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
CID 114236445
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602
2-amino-6-(1-hydroxyethenyl)phenol
CID 90138770
3-amino-N-butyl-N-cyclopropyl-2-hydroxybenzamide
CID 113386417
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
3-amino-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 58736733
3-amino-2-chloro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 112576097

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one (CID 142638548) is 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one is CC(C)(C)C(CO)(C(=O)c1cccc(N)c1O)C(C)(C)C.
What is the InChIKey of 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one?
The InChIKey is MOHKFVGFOKCIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-15(2,3)17(10-19,16(4,5)6)14(21)11-8-7-9-12(18)13(11)20/h7-9,19-20H,10,18H2,1-6H3.
What are the key properties of 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one?
1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one has a molecular weight of 293.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-hydroxyphenyl)-2-tert-butyl-2-(hydroxymethyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 142638548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).