5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol

C14H25NO3 — CID 163775367

IUPAC5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol
SMILESCCC1(O)C=C(C(O)CNC(C)(C)C)C=C(O)C1
InChIInChI=1S/C14H25NO3/c1-5-14(18)7-10(6-11(16)8-14)12(17)9-15-13(2,3)4/h6-7,12,15-18H,5,8-9H2,1-4H3
InChIKeyMJYXFMVYYOIIQP-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.65
Rot. Bonds4

About 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol

5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol (PubChem CID 163775367) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol
PubChem CID163775367
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol
SMILESCCC1(O)C=C(C(O)CNC(C)(C)C)C=C(O)C1
InChIInChI=1S/C14H25NO3/c1-5-14(18)7-10(6-11(16)8-14)12(17)9-15-13(2,3)4/h6-7,12,15-18H,5,8-9H2,1-4H3
InChIKeyMJYXFMVYYOIIQP-UHFFFAOYSA-N
XLogP1.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(Ethylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
CID 67420179
6-Ethyl-1-(2-hydroxyethylamino)cyclohexa-2,4-dien-1-ol
CID 70525083
4-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-2,6-diene-1,2-diol
CID 71066860
5-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
CID 71066905
(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol
CID 139396372
ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane
CID 145214331
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-dien-1-ol
CID 163748243
5-[2-(Tert-butylamino)-1-hydroxyethyl]cyclohexa-1,5-diene-1,3-diol
CID 163872284
4-[2-(Tert-butylamino)-1-hydroxyethyl]-6-(hydroxymethyl)cyclohex-4-en-2-yn-1-ol
CID 169697123
4-[(1R)-2-(butylamino)-1-hydroxyethyl]cyclohexa-1,5-dien-1-ol
CID 170317618
2-(Tert-butylamino)-1-cyclohexa-1,3-dien-1-ylethanol
CID 173537836
2-[2-(Tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol
CID 175518333

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol (CID 163775367) is 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol is CCC1(O)C=C(C(O)CNC(C)(C)C)C=C(O)C1.
What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol?
The InChIKey is MJYXFMVYYOIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-14(18)7-10(6-11(16)8-14)12(17)9-15-13(2,3)4/h6-7,12,15-18H,5,8-9H2,1-4H3.
What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol?
5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol has a molecular weight of 255.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]-1-ethylcyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 163775367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).