3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol

C10H14ClNO3 — CID 117335501

IUPAC3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol
SMILESCNCC(O)c1c(C)cc(O)c(O)c1Cl
InChIInChI=1S/C10H14ClNO3/c1-5-3-6(13)10(15)9(11)8(5)7(14)4-12-2/h3,7,12-15H,4H2,1-2H3
InChIKeyKBLBYNMSYXOYNV-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.31
Rot. Bonds3

About 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol

3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol (PubChem CID 117335501) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol
PubChem CID117335501
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol
SMILESCNCC(O)c1c(C)cc(O)c(O)c1Cl
InChIInChI=1S/C10H14ClNO3/c1-5-3-6(13)10(15)9(11)8(5)7(14)4-12-2/h3,7,12-15H,4H2,1-2H3
InChIKeyKBLBYNMSYXOYNV-UHFFFAOYSA-N
XLogP1.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.31
H-Bond Donors ≤ 54
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-chloro-2-[1-hydroxy-2-(methylamino)ethyl]-3,5,6-trimethylphenol
CID 117108193
2-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-3,6-dimethylphenol
CID 84793313
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
1-(4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanol
CID 82315849
5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
CID 117301904
1-(3-chloro-2-fluoro-5,6-dimethylphenyl)-2-(methylamino)ethanol
CID 117335550
1-(3-chloro-5-methyl-4-pyridinyl)-2-(methylamino)ethanol
CID 84669768
6-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-3-methylphenol
CID 84806395
3-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-4-methylphenol
CID 84806393
4-chloro-3-fluoro-2-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 84685212
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanol
CID 84785782
1-(5-chloro-2-fluoro-4-methylphenyl)-2-(methylamino)ethanol
CID 84683301

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol?
The IUPAC name of 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol (CID 117335501) is 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol.
What is the SMILES notation for 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol?
The canonical SMILES for 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol is CNCC(O)c1c(C)cc(O)c(O)c1Cl.
What is the InChIKey of 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol?
The InChIKey is KBLBYNMSYXOYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-5-3-6(13)10(15)9(11)8(5)7(14)4-12-2/h3,7,12-15H,4H2,1-2H3.
What are the key properties of 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol?
3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol has a molecular weight of 231.68 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol is sourced from PubChem (CID 117335501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).