2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol

C11H16BrNO2 — CID 83925967

IUPAC2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
SMILESCc1c(Br)cccc1C(O)C(N)CCO
InChIInChI=1S/C11H16BrNO2/c1-7-8(3-2-4-9(7)12)11(15)10(13)5-6-14/h2-4,10-11,14-15H,5-6,13H2,1H3
InChIKeyFVIGDVYXGXSRLK-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol

2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol (PubChem CID 83925967) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
PubChem CID83925967
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
SMILESCc1c(Br)cccc1C(O)C(N)CCO
InChIInChI=1S/C11H16BrNO2/c1-7-8(3-2-4-9(7)12)11(15)10(13)5-6-14/h2-4,10-11,14-15H,5-6,13H2,1H3
InChIKeyFVIGDVYXGXSRLK-UHFFFAOYSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
CID 164892436
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
(3S)-3-amino-3-(2,3-dibromophenyl)propan-1-ol
CID 130664899
2-amino-1-(2-hydroxy-6-methylphenyl)butane-1,4-diol
CID 112717400
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 115828367
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
2-amino-1-(5-bromo-2-fluorophenyl)butane-1,4-diol
CID 83933857
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol (CID 83925967) is 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol is Cc1c(Br)cccc1C(O)C(N)CCO.
What is the InChIKey of 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol?
The InChIKey is FVIGDVYXGXSRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-7-8(3-2-4-9(7)12)11(15)10(13)5-6-14/h2-4,10-11,14-15H,5-6,13H2,1H3.
What are the key properties of 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol?
2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol has a molecular weight of 274.16 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol is sourced from PubChem (CID 83925967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).