1-(3,4-diaminophenyl)ethane-1,2-diol

C8H12N2O2 — CID 91166316

IUPAC1-(3,4-diaminophenyl)ethane-1,2-diol
SMILESNc1ccc(C(O)CO)cc1N
InChIInChI=1S/C8H12N2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,11-12H,4,9-10H2
InChIKeyHRECPCZJDULSRL-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.12
Rot. Bonds2

About 1-(3,4-diaminophenyl)ethane-1,2-diol

1-(3,4-diaminophenyl)ethane-1,2-diol (PubChem CID 91166316) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(3,4-diaminophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-diaminophenyl)ethane-1,2-diol
PubChem CID91166316
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(3,4-diaminophenyl)ethane-1,2-diol
SMILESNc1ccc(C(O)CO)cc1N
InChIInChI=1S/C8H12N2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,11-12H,4,9-10H2
InChIKeyHRECPCZJDULSRL-UHFFFAOYSA-N
XLogP-0.12
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
4-benzhydrylbenzene-1,2-diamine
CID 154281140
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
1-[4-(1-hydroxyethyl)phenyl]ethane-1,2-diol
CID 117279181
(1R)-1-(3-amino-4-methylphenyl)-2-bromoethanol
CID 59964195
1-(3-propan-2-ylphenyl)ethane-1,2-diol
CID 155397805
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978
1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol
CID 117299109
1-(4-amino-3-methylphenyl)butan-1-ol
CID 164664307
1-[4-(chloromethyl)phenyl]ethane-1,2-diol
CID 88977117

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diaminophenyl)ethane-1,2-diol?
The IUPAC name of 1-(3,4-diaminophenyl)ethane-1,2-diol (CID 91166316) is 1-(3,4-diaminophenyl)ethane-1,2-diol.
What is the SMILES notation for 1-(3,4-diaminophenyl)ethane-1,2-diol?
The canonical SMILES for 1-(3,4-diaminophenyl)ethane-1,2-diol is Nc1ccc(C(O)CO)cc1N.
What is the InChIKey of 1-(3,4-diaminophenyl)ethane-1,2-diol?
The InChIKey is HRECPCZJDULSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,11-12H,4,9-10H2.
What are the key properties of 1-(3,4-diaminophenyl)ethane-1,2-diol?
1-(3,4-diaminophenyl)ethane-1,2-diol has a molecular weight of 168.20 g/mol, XLogP of -0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diaminophenyl)ethane-1,2-diol is sourced from PubChem (CID 91166316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).