5-[(4-aminophenyl)methyl]benzene-1,2,3-triol

C13H13NO3 — CID 138643484

IUPAC5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
SMILESNc1ccc(Cc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C13H13NO3/c14-10-3-1-8(2-4-10)5-9-6-11(15)13(17)12(16)7-9/h1-4,6-7,15-17H,5,14H2
InChIKeySXQPZAWNTLHTJW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.98
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol

5-[(4-aminophenyl)methyl]benzene-1,2,3-triol (PubChem CID 138643484) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
PubChem CID138643484
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
SMILESNc1ccc(Cc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C13H13NO3/c14-10-3-1-8(2-4-10)5-9-6-11(15)13(17)12(16)7-9/h1-4,6-7,15-17H,5,14H2
InChIKeySXQPZAWNTLHTJW-UHFFFAOYSA-N
XLogP1.98
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
CID 157077218
4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
CID 159987460
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 39243567
4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
4-[(4-aminophenyl)methyl]aniline;isocyanic acid
CID 172777036

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol (CID 138643484) is 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol is Nc1ccc(Cc2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol?
The InChIKey is SXQPZAWNTLHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-10-3-1-8(2-4-10)5-9-6-11(15)13(17)12(16)7-9/h1-4,6-7,15-17H,5,14H2.
What are the key properties of 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol?
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol has a molecular weight of 231.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 138643484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).