(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate

C18H22N2O3 — CID 163483131

IUPAC(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
SMILESCc1cc(OC(=O)c2cc(N)cc(N)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H22N2O3/c1-10-5-14(9-15(16(10)21)18(2,3)4)23-17(22)11-6-12(19)8-13(20)7-11/h5-9,21H,19-20H2,1-4H3
InChIKeyCGHDCZGXWYKIHO-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.38
Rot. Bonds2

About (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate

(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate (PubChem CID 163483131) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
PubChem CID163483131
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
SMILESCc1cc(OC(=O)c2cc(N)cc(N)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H22N2O3/c1-10-5-14(9-15(16(10)21)18(2,3)4)23-17(22)11-6-12(19)8-13(20)7-11/h5-9,21H,19-20H2,1-4H3
InChIKeyCGHDCZGXWYKIHO-UHFFFAOYSA-N
XLogP3.38
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate
CID 23044353
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 19733940
(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate
CID 122188985
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117344844
bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 22679071
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate?
The IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate (CID 163483131) is (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate?
The canonical SMILES for (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate is Cc1cc(OC(=O)c2cc(N)cc(N)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate?
The InChIKey is CGHDCZGXWYKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-10-5-14(9-15(16(10)21)18(2,3)4)23-17(22)11-6-12(19)8-13(20)7-11/h5-9,21H,19-20H2,1-4H3.
What are the key properties of (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate?
(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate has a molecular weight of 314.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate is sourced from PubChem (CID 163483131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).