5-(1-aminoethyl)benzene-1,2,3-triol

C8H11NO3 — CID 55295720

IUPAC5-(1-aminoethyl)benzene-1,2,3-triol
SMILESCC(N)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H11NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,9H2,1H3
InChIKeyDITMLSQJKUUXIX-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.82
Rot. Bonds1

About 5-(1-aminoethyl)benzene-1,2,3-triol

5-(1-aminoethyl)benzene-1,2,3-triol (PubChem CID 55295720) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(1-aminoethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(1-aminoethyl)benzene-1,2,3-triol
PubChem CID55295720
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5-(1-aminoethyl)benzene-1,2,3-triol
SMILESCC(N)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H11NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,9H2,1H3
InChIKeyDITMLSQJKUUXIX-UHFFFAOYSA-N
XLogP0.82
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.82
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

3-amino-5-(1-aminoethyl)benzene-1,2-diol
CID 130060617
5-(1-amino-2-methylpropyl)benzene-1,2,3-triol
CID 55270365
benzene-1,2-diol;1-phenylethanamine
CID 174442381
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
4-(1-aminoethyl)-2-chloro-6-methylphenol
CID 84660355
5-but-3-en-2-ylbenzene-1,2,3-triol
CID 143961077
4-(1-aminoethyl)-2-(difluoromethyl)-6-methylphenol
CID 84669987
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170874409
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
5-(dichloromethyl)benzene-1,2,3-triol
CID 91094119
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)benzene-1,2,3-triol?
The IUPAC name of 5-(1-aminoethyl)benzene-1,2,3-triol (CID 55295720) is 5-(1-aminoethyl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(1-aminoethyl)benzene-1,2,3-triol?
The canonical SMILES for 5-(1-aminoethyl)benzene-1,2,3-triol is CC(N)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(1-aminoethyl)benzene-1,2,3-triol?
The InChIKey is DITMLSQJKUUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,9H2,1H3.
What are the key properties of 5-(1-aminoethyl)benzene-1,2,3-triol?
5-(1-aminoethyl)benzene-1,2,3-triol has a molecular weight of 169.18 g/mol, XLogP of 0.82, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)benzene-1,2,3-triol is sourced from PubChem (CID 55295720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).