2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol

C15H18N2O4 — CID 19098019

IUPAC2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol
SMILESCC(C)(c1cc(O)c(N)c(O)c1)c1cc(O)c(N)c(O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2,7-3-9(18)13(16)10(19)4-7)8-5-11(20)14(17)12(21)6-8/h3-6,18-21H,16-17H2,1-2H3
InChIKeyKMRSKQBWWLOPHW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.00
Rot. Bonds2

About 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol

2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol (PubChem CID 19098019) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol
PubChem CID19098019
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol
SMILESCC(C)(c1cc(O)c(N)c(O)c1)c1cc(O)c(N)c(O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2,7-3-9(18)13(16)10(19)4-7)8-5-11(20)14(17)12(21)6-8/h3-6,18-21H,16-17H2,1-2H3
InChIKeyKMRSKQBWWLOPHW-UHFFFAOYSA-N
XLogP2.00
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.32
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol?
The IUPAC name of 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol (CID 19098019) is 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol.
What is the SMILES notation for 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol?
The canonical SMILES for 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol is CC(C)(c1cc(O)c(N)c(O)c1)c1cc(O)c(N)c(O)c1.
What is the InChIKey of 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol?
The InChIKey is KMRSKQBWWLOPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,7-3-9(18)13(16)10(19)4-7)8-5-11(20)14(17)12(21)6-8/h3-6,18-21H,16-17H2,1-2H3.
What are the key properties of 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol?
2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol has a molecular weight of 290.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-amino-3,5-dihydroxyphenyl)propan-2-yl]benzene-1,3-diol is sourced from PubChem (CID 19098019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).