4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol

C9H15NO2 — CID 130324709

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol
SMILESCNCC(O)C1=CC=C(O)CC1
InChIInChI=1S/C9H15NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2,4,9-12H,3,5-6H2,1H3
InChIKeyNETIJSFZFCDCPA-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.73
Rot. Bonds3

About 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol

4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol (PubChem CID 130324709) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol
PubChem CID130324709
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol
SMILESCNCC(O)C1=CC=C(O)CC1
InChIInChI=1S/C9H15NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2,4,9-12H,3,5-6H2,1H3
InChIKeyNETIJSFZFCDCPA-UHFFFAOYSA-N
XLogP0.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol (CID 130324709) is 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol is CNCC(O)C1=CC=C(O)CC1.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol?
The InChIKey is NETIJSFZFCDCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2,4,9-12H,3,5-6H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol?
4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol has a molecular weight of 169.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 130324709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).