[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate

C17H27NO3 — CID 10880904

IUPAC[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(CN)c1C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-10(19)21-15-12(16(2,3)4)8-13(20)11(9-18)14(15)17(5,6)7/h8,20H,9,18H2,1-7H3
InChIKeyDJFANDMJDMYQFC-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.37
Rot. Bonds2

About [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate

[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate (PubChem CID 10880904) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
PubChem CID10880904
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(CN)c1C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-10(19)21-15-12(16(2,3)4)8-13(20)11(9-18)14(15)17(5,6)7/h8,20H,9,18H2,1-7H3
InChIKeyDJFANDMJDMYQFC-UHFFFAOYSA-N
XLogP3.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate
CID 11784010
[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
CID 10894037
[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate
CID 11080836
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid
CID 88812959
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate
CID 59095330
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
CID 71488404
[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
CID 54539154
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
CID 173439352

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate?
The IUPAC name of [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate (CID 10880904) is [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate.
What is the SMILES notation for [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate?
The canonical SMILES for [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(O)c(CN)c1C(C)(C)C.
What is the InChIKey of [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate?
The InChIKey is DJFANDMJDMYQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(19)21-15-12(16(2,3)4)8-13(20)11(9-18)14(15)17(5,6)7/h8,20H,9,18H2,1-7H3.
What are the key properties of [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate?
[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate has a molecular weight of 293.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate is sourced from PubChem (CID 10880904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).