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

C12H18BrNO4 — CID 107852401

IUPAC2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1ccc(Br)c(CNC(CO)(CO)CO)c1
InChIInChI=1S/C12H18BrNO4/c1-18-10-2-3-11(13)9(4-10)5-14-12(6-15,7-16)8-17/h2-4,14-17H,5-8H2,1H3
InChIKeyDPTMJXPZFACRRM-UHFFFAOYSA-N
MW320.18 g/mol
LogP0.26
Rot. Bonds7

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

2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107852401) has the molecular formula C12H18BrNO4 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107852401
Molecular FormulaC12H18BrNO4
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1ccc(Br)c(CNC(CO)(CO)CO)c1
InChIInChI=1S/C12H18BrNO4/c1-18-10-2-3-11(13)9(4-10)5-14-12(6-15,7-16)8-17/h2-4,14-17H,5-8H2,1H3
InChIKeyDPTMJXPZFACRRM-UHFFFAOYSA-N
XLogP0.26
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2-bromo-5-methoxyphenyl)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

Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850641
N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
CID 65324147
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
2-[(2-bromo-5-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 66160950
2-[(2-bromo-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882380
O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
CID 146285646
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107852401) is 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is COc1ccc(Br)c(CNC(CO)(CO)CO)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is DPTMJXPZFACRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4/c1-18-10-2-3-11(13)9(4-10)5-14-12(6-15,7-16)8-17/h2-4,14-17H,5-8H2,1H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 320.18 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107852401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).