8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride

C13H16ClNO2 — CID 20541914

IUPAC8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride
SMILESCc1c(O)c(O)cc2cccc(CCN)c12.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-8-12-9(5-6-14)3-2-4-10(12)7-11(15)13(8)16;/h2-4,7,15-16H,5-6,14H2,1H3;1H
InChIKeyNAOYHWHDOUHIRG-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.48
Rot. Bonds2

About 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride

8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride (PubChem CID 20541914) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride.

Molecular Properties

Compound Name8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride
PubChem CID20541914
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride
SMILESCc1c(O)c(O)cc2cccc(CCN)c12.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-8-12-9(5-6-14)3-2-4-10(12)7-11(15)13(8)16;/h2-4,7,15-16H,5-6,14H2,1H3;1H
InChIKeyNAOYHWHDOUHIRG-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride?
The IUPAC name of 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride (CID 20541914) is 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride.
What is the SMILES notation for 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride?
The canonical SMILES for 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride is Cc1c(O)c(O)cc2cccc(CCN)c12.Cl.
What is the InChIKey of 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride?
The InChIKey is NAOYHWHDOUHIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c1-8-12-9(5-6-14)3-2-4-10(12)7-11(15)13(8)16;/h2-4,7,15-16H,5-6,14H2,1H3;1H.
What are the key properties of 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride?
8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride is sourced from PubChem (CID 20541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).