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

C11H16BrNO2 — CID 66473650

IUPAC3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(CNCC(O)CO)ccc1Br
InChIInChI=1S/C11H16BrNO2/c1-8-4-9(2-3-11(8)12)5-13-6-10(15)7-14/h2-4,10,13-15H,5-7H2,1H3
InChIKeyWKBGOUFKFHOQEY-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.20
Rot. Bonds5

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

3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol (PubChem CID 66473650) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
PubChem CID66473650
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(CNCC(O)CO)ccc1Br
InChIInChI=1S/C11H16BrNO2/c1-8-4-9(2-3-11(8)12)5-13-6-10(15)7-14/h2-4,10,13-15H,5-7H2,1H3
InChIKeyWKBGOUFKFHOQEY-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

(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]-3-methoxypropan-2-ol
CID 97044790
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
N-[(4-bromo-3-methylphenyl)methyl]-2-ethoxypropan-1-amine
CID 115668244
3-[[3-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol
CID 107230520
3-[(6-methoxynaphthalen-2-yl)methylamino]propane-1,2-diol
CID 66175454
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
(2R)-3-[(2-bromo-5-chlorophenyl)methylamino]propane-1,2-diol
CID 165476502

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol (CID 66473650) is 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol is Cc1cc(CNCC(O)CO)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol?
The InChIKey is WKBGOUFKFHOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-8-4-9(2-3-11(8)12)5-13-6-10(15)7-14/h2-4,10,13-15H,5-7H2,1H3.
What are the key properties of 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol?
3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-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 3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66473650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).