2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol

C12H21NO3 — CID 175518333

IUPAC2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol
SMILESCC(C)(C)NCC(O)C1=C(O)CCC=C1O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-7-10(16)11-8(14)5-4-6-9(11)15/h5,10,13-16H,4,6-7H2,1-3H3
InChIKeyAAXDADPLJRTSNX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.78
Rot. Bonds3

About 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol

2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol (PubChem CID 175518333) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol
PubChem CID175518333
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol
SMILESCC(C)(C)NCC(O)C1=C(O)CCC=C1O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-7-10(16)11-8(14)5-4-6-9(11)15/h5,10,13-16H,4,6-7H2,1-3H3
InChIKeyAAXDADPLJRTSNX-UHFFFAOYSA-N
XLogP1.78
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol?
The IUPAC name of 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol (CID 175518333) is 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol.
What is the SMILES notation for 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol?
The canonical SMILES for 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol is CC(C)(C)NCC(O)C1=C(O)CCC=C1O.
What is the InChIKey of 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol?
The InChIKey is AAXDADPLJRTSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)13-7-10(16)11-8(14)5-4-6-9(11)15/h5,10,13-16H,4,6-7H2,1-3H3.
What are the key properties of 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol?
2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol has a molecular weight of 227.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol is sourced from PubChem (CID 175518333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).