4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol

C12H19NO3 — CID 143175743

IUPAC4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol
SMILESCCNCC(O)C1=CC(CO)=C(O)CC=C1
InChIInChI=1S/C12H19NO3/c1-2-13-7-12(16)9-4-3-5-11(15)10(6-9)8-14/h3-4,6,12-16H,2,5,7-8H2,1H3
InChIKeyRDRIADWYEKYVCL-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.65
Rot. Bonds5

About 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol

4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol (PubChem CID 143175743) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol
PubChem CID143175743
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol
SMILESCCNCC(O)C1=CC(CO)=C(O)CC=C1
InChIInChI=1S/C12H19NO3/c1-2-13-7-12(16)9-4-3-5-11(15)10(6-9)8-14/h3-4,6,12-16H,2,5,7-8H2,1H3
InChIKeyRDRIADWYEKYVCL-UHFFFAOYSA-N
XLogP0.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54351809
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol?
The IUPAC name of 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol (CID 143175743) is 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol.
What is the SMILES notation for 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol?
The canonical SMILES for 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol is CCNCC(O)C1=CC(CO)=C(O)CC=C1.
What is the InChIKey of 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol?
The InChIKey is RDRIADWYEKYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-13-7-12(16)9-4-3-5-11(15)10(6-9)8-14/h3-4,6,12-16H,2,5,7-8H2,1H3.
What are the key properties of 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol?
4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol has a molecular weight of 225.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 143175743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).