3-amino-5-(1-aminoethyl)benzene-1,2-diol

C8H12N2O2 — CID 130060617

IUPAC3-amino-5-(1-aminoethyl)benzene-1,2-diol
SMILESCC(N)c1cc(N)c(O)c(O)c1
InChIInChI=1S/C8H12N2O2/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,11-12H,9-10H2,1H3
InChIKeyMWOGQPHXVVOKDD-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.70
Rot. Bonds1

About 3-amino-5-(1-aminoethyl)benzene-1,2-diol

3-amino-5-(1-aminoethyl)benzene-1,2-diol (PubChem CID 130060617) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-amino-5-(1-aminoethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-amino-5-(1-aminoethyl)benzene-1,2-diol
PubChem CID130060617
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-amino-5-(1-aminoethyl)benzene-1,2-diol
SMILESCC(N)c1cc(N)c(O)c(O)c1
InChIInChI=1S/C8H12N2O2/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,11-12H,9-10H2,1H3
InChIKeyMWOGQPHXVVOKDD-UHFFFAOYSA-N
XLogP0.70
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminoethyl)benzene-1,2,3-triol
CID 55295720
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
5-(1-amino-2-methylpropyl)benzene-1,2,3-triol
CID 55270365
benzene-1,2-diol;1-phenylethanamine
CID 174442381
3,5-diaminobenzene-1,2-diol;hydrochloride
CID 141068565
2-amino-6-chloro-4-propan-2-ylphenol
CID 21209246
4-amino-5-[(1R)-1-aminoethyl]-2-fluorophenol
CID 130643013
4-(1-aminoethyl)-2-chloro-6-methylphenol
CID 84660355
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
4-(1-aminoethyl)-2-(difluoromethyl)-6-methylphenol
CID 84669987
2-amino-4-[(1R)-1-hydroxyethyl]phenol
CID 96570825
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-aminoethyl)benzene-1,2-diol?
The IUPAC name of 3-amino-5-(1-aminoethyl)benzene-1,2-diol (CID 130060617) is 3-amino-5-(1-aminoethyl)benzene-1,2-diol.
What is the SMILES notation for 3-amino-5-(1-aminoethyl)benzene-1,2-diol?
The canonical SMILES for 3-amino-5-(1-aminoethyl)benzene-1,2-diol is CC(N)c1cc(N)c(O)c(O)c1.
What is the InChIKey of 3-amino-5-(1-aminoethyl)benzene-1,2-diol?
The InChIKey is MWOGQPHXVVOKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-4,11-12H,9-10H2,1H3.
What are the key properties of 3-amino-5-(1-aminoethyl)benzene-1,2-diol?
3-amino-5-(1-aminoethyl)benzene-1,2-diol has a molecular weight of 168.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-aminoethyl)benzene-1,2-diol is sourced from PubChem (CID 130060617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).