4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol

C17H21NO3 — CID 142044413

IUPAC4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCN(CC1=CC=CC=CC1)CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO3/c1-18(11-13-6-4-2-3-5-7-13)12-17(21)14-8-9-15(19)16(20)10-14/h2-6,8-10,17,19-21H,7,11-12H2,1H3
InChIKeyICRWUWWYKFROGI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 142044413) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID142044413
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCN(CC1=CC=CC=CC1)CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO3/c1-18(11-13-6-4-2-3-5-7-13)12-17(21)14-8-9-15(19)16(20)10-14/h2-6,8-10,17,19-21H,7,11-12H2,1H3
InChIKeyICRWUWWYKFROGI-UHFFFAOYSA-N
XLogP2.51
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
1-cyclohepta-1,3,5-trien-1-yl-N,N-dimethylmethanamine
CID 142160073
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylformamide
CID 123887702
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-[(S)-4,5-dihydro-1H-imidazol-2-yl(hydroxy)methyl]benzene-1,2-diol
CID 10352997

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol (CID 142044413) is 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol is CN(CC1=CC=CC=CC1)CC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is ICRWUWWYKFROGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18(11-13-6-4-2-3-5-7-13)12-17(21)14-8-9-15(19)16(20)10-14/h2-6,8-10,17,19-21H,7,11-12H2,1H3.
What are the key properties of 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 142044413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).