1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol

C11H16BrNO2 — CID 171860042

IUPAC1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
SMILESCc1c(N)ccc(C(O)C(O)CBr)c1C
InChIInChI=1S/C11H16BrNO2/c1-6-7(2)9(13)4-3-8(6)11(15)10(14)5-12/h3-4,10-11,14-15H,5,13H2,1-2H3
InChIKeyMNUCIHXPILJDGI-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol

1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol (PubChem CID 171860042) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
PubChem CID171860042
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
SMILESCc1c(N)ccc(C(O)C(O)CBr)c1C
InChIInChI=1S/C11H16BrNO2/c1-6-7(2)9(13)4-3-8(6)11(15)10(14)5-12/h3-4,10-11,14-15H,5,13H2,1-2H3
InChIKeyMNUCIHXPILJDGI-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899234
1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol
CID 171860020
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
3-amino-1-(4-amino-2-fluoro-3-methylphenyl)propane-1,2-diol
CID 170828062
1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
CID 171862059
4-(dichloromethyl)-2,3-dimethylaniline
CID 54345845
1-(3-amino-6-methoxy-2-pyridinyl)-3-bromopropane-1,2-diol
CID 171859985
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
3-bromo-1-(6-methoxy-2-methyl-3-pyridinyl)propane-1,2-diol
CID 171860100
3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
CID 171859479
N-[3-(4-amino-2-fluoro-3-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830083
1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
CID 171860368

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol (CID 171860042) is 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol is Cc1c(N)ccc(C(O)C(O)CBr)c1C.
What is the InChIKey of 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol?
The InChIKey is MNUCIHXPILJDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-6-7(2)9(13)4-3-8(6)11(15)10(14)5-12/h3-4,10-11,14-15H,5,13H2,1-2H3.
What are the key properties of 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol?
1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol has a molecular weight of 274.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).