4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol

C10H15NO2 — CID 142123453

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol
SMILESCNCC(O)C1=CC=CC(O)C=C1
InChIInChI=1S/C10H15NO2/c1-11-7-10(13)8-3-2-4-9(12)6-5-8/h2-6,9-13H,7H2,1H3
InChIKeyVVEMKXYNZDDFJD-UHFFFAOYSA-N
MW181.24 g/mol
LogP-0.02
Rot. Bonds3

About 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol

4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol (PubChem CID 142123453) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol
PubChem CID142123453
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol
SMILESCNCC(O)C1=CC=CC(O)C=C1
InChIInChI=1S/C10H15NO2/c1-11-7-10(13)8-3-2-4-9(12)6-5-8/h2-6,9-13H,7H2,1H3
InChIKeyVVEMKXYNZDDFJD-UHFFFAOYSA-N
XLogP-0.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
CID 101112330
1-(4-bromo-2,3-dimethylphenyl)-2-(methylamino)ethanol
CID 84805808
1-(3-chloro-2,4-dimethylphenyl)-2-(methylamino)ethanol
CID 84783153
2-(methylamino)-1-(4-pyrrolidin-1-ylphenyl)ethanol
CID 21098586
3-propan-2-ylcyclopenta-2,4-dien-1-ol
CID 146647616
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
(4-hydroxycyclohexa-2,5-dien-1-ylidene)oxidanium
CID 101423418
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-3-methylbenzene-1,2-diol
CID 67042709
1-(4-chlorothiophen-2-yl)-2-(methylamino)ethanol
CID 82403069
5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
CID 117301904
2-(methylamino)-1-(2-methylphenyl)ethanol
CID 14888492

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol (CID 142123453) is 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol is CNCC(O)C1=CC=CC(O)C=C1.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol?
The InChIKey is VVEMKXYNZDDFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-11-7-10(13)8-3-2-4-9(12)6-5-8/h2-6,9-13H,7H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol?
4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol has a molecular weight of 181.24 g/mol, XLogP of -0.02, 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]cyclohepta-2,4,6-trien-1-ol is sourced from PubChem (CID 142123453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).