3-(1-aminoethyl)-6-methylbenzene-1,2-diol

C9H13NO2 — CID 84652680

IUPAC3-(1-aminoethyl)-6-methylbenzene-1,2-diol
SMILESCc1ccc(C(C)N)c(O)c1O
InChIInChI=1S/C9H13NO2/c1-5-3-4-7(6(2)10)9(12)8(5)11/h3-4,6,11-12H,10H2,1-2H3
InChIKeyFNONIZPPOJODRG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.43
Rot. Bonds1

About 3-(1-aminoethyl)-6-methylbenzene-1,2-diol

3-(1-aminoethyl)-6-methylbenzene-1,2-diol (PubChem CID 84652680) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(1-aminoethyl)-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(1-aminoethyl)-6-methylbenzene-1,2-diol
PubChem CID84652680
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(1-aminoethyl)-6-methylbenzene-1,2-diol
SMILESCc1ccc(C(C)N)c(O)c1O
InChIInChI=1S/C9H13NO2/c1-5-3-4-7(6(2)10)9(12)8(5)11/h3-4,6,11-12H,10H2,1-2H3
InChIKeyFNONIZPPOJODRG-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
4-(1-aminoethyl)-2,3-dimethylphenol
CID 82266494
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162
1-(3-bromo-2,4-dimethylphenyl)ethanamine
CID 84792064
2-(1-amino-2-hydroxypropyl)-3,6-dimethylphenol
CID 130059979
2-bromo-3-(1-hydroxyethyl)-6-methylphenol
CID 117333512
2-[(2-hydroxy-3-methyl-6-propan-2-ylphenyl)diazenyl]-6-methyl-3-propan-2-ylphenol
CID 175998451
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
CID 55263820
2-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-6-methylbenzene-1,2-diol?
The IUPAC name of 3-(1-aminoethyl)-6-methylbenzene-1,2-diol (CID 84652680) is 3-(1-aminoethyl)-6-methylbenzene-1,2-diol.
What is the SMILES notation for 3-(1-aminoethyl)-6-methylbenzene-1,2-diol?
The canonical SMILES for 3-(1-aminoethyl)-6-methylbenzene-1,2-diol is Cc1ccc(C(C)N)c(O)c1O.
What is the InChIKey of 3-(1-aminoethyl)-6-methylbenzene-1,2-diol?
The InChIKey is FNONIZPPOJODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-3-4-7(6(2)10)9(12)8(5)11/h3-4,6,11-12H,10H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-6-methylbenzene-1,2-diol?
3-(1-aminoethyl)-6-methylbenzene-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-6-methylbenzene-1,2-diol is sourced from PubChem (CID 84652680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).