1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol

C11H15BrClNO2 — CID 171891291

IUPAC1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H15BrClNO2/c1-14-5-4-10(15)11(16)8-6-7(12)2-3-9(8)13/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeySBKGNUWDAYNCOI-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.11
Rot. Bonds5

About 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol

1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171891291) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171891291
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H15BrClNO2/c1-14-5-4-10(15)11(16)8-6-7(12)2-3-9(8)13/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeySBKGNUWDAYNCOI-UHFFFAOYSA-N
XLogP2.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol
CID 171891347
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891272
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol (CID 171891291) is 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is SBKGNUWDAYNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2/c1-14-5-4-10(15)11(16)8-6-7(12)2-3-9(8)13/h2-3,6,10-11,14-16H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol?
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 308.60 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).