5-(2-aminoethyl)benzene-1,2,3,4-tetrol

C8H11NO4 — CID 71395914

IUPAC5-(2-aminoethyl)benzene-1,2,3,4-tetrol
SMILESNCCc1cc(O)c(O)c(O)c1O
InChIInChI=1S/C8H11NO4/c9-2-1-4-3-5(10)7(12)8(13)6(4)11/h3,10-13H,1-2,9H2
InChIKeySXZFCJURIWPUCO-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.01
Rot. Bonds2

About 5-(2-aminoethyl)benzene-1,2,3,4-tetrol

5-(2-aminoethyl)benzene-1,2,3,4-tetrol (PubChem CID 71395914) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5-(2-aminoethyl)benzene-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-(2-aminoethyl)benzene-1,2,3,4-tetrol
PubChem CID71395914
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name5-(2-aminoethyl)benzene-1,2,3,4-tetrol
SMILESNCCc1cc(O)c(O)c(O)c1O
InChIInChI=1S/C8H11NO4/c9-2-1-4-3-5(10)7(12)8(13)6(4)11/h3,10-13H,1-2,9H2
InChIKeySXZFCJURIWPUCO-UHFFFAOYSA-N
XLogP0.01
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethyl)benzene-1,2,4-triol chloride
CID 23615875
2-amino-5-(2-aminoethyl)benzene-1,4-diol;dihydrobromide
CID 86775405
5-(2-aminoethyl)-2-bromo-4-methylphenol
CID 84793488
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
4-(2-aminoethyl)benzene-1,3-diol;hydrochloride
CID 50988720
2-(2-aminoethyl)-4-chloro-5-ethylphenol
CID 83880601
2-(2-aminoethyl)-5-methylphenol
CID 55254754
2-(2,3,4,5-tetrahydroxyphenyl)ethanimidamide
CID 18955472
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
2-(2-aminoethyl)-6-chloro-4-methylphenol
CID 83876612
benzene-1,2,3,4,5-pentol;ethene
CID 174601355
5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)benzene-1,2,3,4-tetrol?
The IUPAC name of 5-(2-aminoethyl)benzene-1,2,3,4-tetrol (CID 71395914) is 5-(2-aminoethyl)benzene-1,2,3,4-tetrol.
What is the SMILES notation for 5-(2-aminoethyl)benzene-1,2,3,4-tetrol?
The canonical SMILES for 5-(2-aminoethyl)benzene-1,2,3,4-tetrol is NCCc1cc(O)c(O)c(O)c1O.
What is the InChIKey of 5-(2-aminoethyl)benzene-1,2,3,4-tetrol?
The InChIKey is SXZFCJURIWPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c9-2-1-4-3-5(10)7(12)8(13)6(4)11/h3,10-13H,1-2,9H2.
What are the key properties of 5-(2-aminoethyl)benzene-1,2,3,4-tetrol?
5-(2-aminoethyl)benzene-1,2,3,4-tetrol has a molecular weight of 185.18 g/mol, XLogP of 0.01, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)benzene-1,2,3,4-tetrol is sourced from PubChem (CID 71395914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).