2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H16BrNO4 — CID 107850924

IUPAC2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Br)ccc1O
InChIInChI=1S/C11H16BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-3,13-17H,4-7H2
InChIKeyJMYWAKPWKBDNHW-UHFFFAOYSA-N
MW306.16 g/mol
LogP-0.04
Rot. Bonds6

About 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850924) has the molecular formula C11H16BrNO4 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850924
Molecular FormulaC11H16BrNO4
Molecular Weight306.16 g/mol
Exact Mass305.03
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Br)ccc1O
InChIInChI=1S/C11H16BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-3,13-17H,4-7H2
InChIKeyJMYWAKPWKBDNHW-UHFFFAOYSA-N
XLogP-0.04
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107850924) is 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cc(Br)ccc1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is JMYWAKPWKBDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-3,13-17H,4-7H2.
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 306.16 g/mol, XLogP of -0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).