3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol

C9H15NO2 — CID 57107386

IUPAC3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
SMILESCNCCC1=CC=CC(O)C1O
InChIInChI=1S/C9H15NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-4,8-12H,5-6H2,1H3
InChIKeyQBRNKKXZYBWVES-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.19
Rot. Bonds3

About 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol

3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 57107386) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID57107386
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
SMILESCNCCC1=CC=CC(O)C1O
InChIInChI=1S/C9H15NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-4,8-12H,5-6H2,1H3
InChIKeyQBRNKKXZYBWVES-UHFFFAOYSA-N
XLogP-0.19
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 ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3h-Adrenaline
CID 129636259
3H-dopamine
CID 57350278
(1R)-1-cyclohexa-1,3-dien-1-yl-2-(methylamino)ethanol
CID 68186953
5-[1-Hydroxy-2-(methylamino)ethyl]cyclohexa-2,4-dien-1-ol
CID 91291197
2-Methoxy-3-methyl-5-(methylaminomethyl)cyclohexa-2,4-dien-1-ol
CID 144515617
5-[1-Hydroxy-2-(methylamino)ethyl]cyclohexa-2,4-diene-1,1,2-triol
CID 152443617
5-[2-(Methylamino)ethyl]cyclohexa-2,4-diene-1,1-diol
CID 155011439
5-[2-(Methylamino)ethyl]cyclohexa-1,5-diene-1,2,3-triol
CID 164115872
5-(2-Aminoethyl)cyclohexa-1,5-diene-1,2,3-triol
CID 167292720
5-(2-Aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol
CID 175699378
6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol
CID 175897394

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol (CID 57107386) is 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol is CNCCC1=CC=CC(O)C1O.
What is the InChIKey of 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is QBRNKKXZYBWVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-4,8-12H,5-6H2,1H3.
What are the key properties of 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol?
3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 169.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 57107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).