1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol

C10H12BrCl2NO2 — CID 171892078

IUPAC1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
SMILESNc1c(Cl)cc(Cl)cc1C(O)C(O)CCBr
InChIInChI=1S/C10H12BrCl2NO2/c11-2-1-8(15)10(16)6-3-5(12)4-7(13)9(6)14/h3-4,8,10,15-16H,1-2,14H2
InChIKeyIOQNEIJWZKHDBO-UHFFFAOYSA-N
MW329.02 g/mol
LogP2.75
Rot. Bonds4

About 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol

1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol (PubChem CID 171892078) has the molecular formula C10H12BrCl2NO2 and a molecular weight of 329.02 g/mol. Its IUPAC name is 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
PubChem CID171892078
Molecular FormulaC10H12BrCl2NO2
Molecular Weight329.02 g/mol
Exact Mass326.94
IUPAC Name1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
SMILESNc1c(Cl)cc(Cl)cc1C(O)C(O)CCBr
InChIInChI=1S/C10H12BrCl2NO2/c11-2-1-8(15)10(16)6-3-5(12)4-7(13)9(6)14/h3-4,8,10,15-16H,1-2,14H2
InChIKeyIOQNEIJWZKHDBO-UHFFFAOYSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.02
LogP ≤ 52.75
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

1-(2-amino-3-chloro-5-fluorophenyl)-3-bromopropane-1,2-diol
CID 171860052
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
CID 171892057
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
(3R)-3-amino-3-(2-amino-3,5-dichlorophenyl)propan-1-ol
CID 130692934
4-bromo-1-[2-chloro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891914
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
CID 171891823
(1S,2R)-1-amino-1-(2-amino-3,5-dichlorophenyl)propan-2-ol
CID 130713041
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
2,4-dichloro-6-propan-2-ylaniline
CID 20689392
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol?
The IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol (CID 171892078) is 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol?
The canonical SMILES for 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol is Nc1c(Cl)cc(Cl)cc1C(O)C(O)CCBr.
What is the InChIKey of 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol?
The InChIKey is IOQNEIJWZKHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO2/c11-2-1-8(15)10(16)6-3-5(12)4-7(13)9(6)14/h3-4,8,10,15-16H,1-2,14H2.
What are the key properties of 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol?
1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol has a molecular weight of 329.02 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).