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

C10H13BrClNO2 — CID 171882344

IUPAC4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H13BrClNO2/c11-7-5-6(1-2-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2
InChIKeyXCWOLIHTTZPNQI-UHFFFAOYSA-N
MW294.58 g/mol
LogP1.85
Rot. Bonds4

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

4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol (PubChem CID 171882344) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
PubChem CID171882344
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H13BrClNO2/c11-7-5-6(1-2-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2
InChIKeyXCWOLIHTTZPNQI-UHFFFAOYSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
2-amino-1-(3-bromo-4-chlorophenyl)-2-phenylethanol
CID 83230882
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
3-amino-1-(3-bromo-4-chlorophenyl)-2-(2-methoxyphenyl)propan-1-ol
CID 107994881

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol (CID 171882344) is 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol is NCCC(O)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
The InChIKey is XCWOLIHTTZPNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2/c11-7-5-6(1-2-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2.
What are the key properties of 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol?
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol has a molecular weight of 294.58 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol is sourced from PubChem (CID 171882344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).