acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol

C14H23NO5 — CID 117065306

IUPACacetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3.C2H4O2/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-2(3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,3,4)
InChIKeySVYBIDRTCKRNFA-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.61
Rot. Bonds3

About acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol

acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 117065306) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Nameacetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
PubChem CID117065306
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameacetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3.C2H4O2/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-2(3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,3,4)
InChIKeySVYBIDRTCKRNFA-UHFFFAOYSA-N
XLogP1.61
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol (CID 117065306) is acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol is CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is SVYBIDRTCKRNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C2H4O2/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-2(3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol?
acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 285.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 117065306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).