2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol

C11H16BrNO2 — CID 75525246

IUPAC2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1ccc(CNC(CO)CO)c(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-8-2-3-9(11(12)4-8)5-13-10(6-14)7-15/h2-4,10,13-15H,5-7H2,1H3
InChIKeyDWDXFCQTNLXNQC-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.20
Rot. Bonds5

About 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol

2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol (PubChem CID 75525246) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
PubChem CID75525246
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1ccc(CNC(CO)CO)c(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-8-2-3-9(11(12)4-8)5-13-10(6-14)7-15/h2-4,10,13-15H,5-7H2,1H3
InChIKeyDWDXFCQTNLXNQC-UHFFFAOYSA-N
XLogP1.20
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
2-[(2-bromo-4-methylphenyl)methylamino]-N-ethylpropanamide
CID 115556585
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 115556733
2-[(2,4-dibromophenyl)methylamino]propan-1-ol
CID 107938737
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
CID 115866691
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
N-[(2-bromo-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 115556557
2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol
CID 115907842
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol (CID 75525246) is 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol is Cc1ccc(CNC(CO)CO)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol?
The InChIKey is DWDXFCQTNLXNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-8-2-3-9(11(12)4-8)5-13-10(6-14)7-15/h2-4,10,13-15H,5-7H2,1H3.
What are the key properties of 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol?
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol has a molecular weight of 274.16 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 75525246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).