4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol

C13H25NO3 — CID 71020839

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol
SMILESCC(C)(C)NCC(O)C1CCC(O)=C(CO)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h9,12,14-17H,4-8H2,1-3H3
InChIKeyDQLVOBZFJAWXEQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.34
Rot. Bonds4

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol (PubChem CID 71020839) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol
PubChem CID71020839
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol
SMILESCC(C)(C)NCC(O)C1CCC(O)=C(CO)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h9,12,14-17H,4-8H2,1-3H3
InChIKeyDQLVOBZFJAWXEQ-UHFFFAOYSA-N
XLogP1.34
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol (CID 71020839) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol is CC(C)(C)NCC(O)C1CCC(O)=C(CO)C1.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol?
The InChIKey is DQLVOBZFJAWXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h9,12,14-17H,4-8H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol?
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol has a molecular weight of 243.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohexen-1-ol is sourced from PubChem (CID 71020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).