1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol

C10H12Cl3NO2 — CID 171893875

IUPAC1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
SMILESNc1cc(Cl)c(C(O)C(O)CCCl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2/c11-2-1-9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,9-10,15-16H,1-2,14H2
InChIKeyCAJWPRCEJDXGIF-UHFFFAOYSA-N
MW284.57 g/mol
LogP2.60
Rot. Bonds4

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

1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol (PubChem CID 171893875) has the molecular formula C10H12Cl3NO2 and a molecular weight of 284.57 g/mol. Its IUPAC name is 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
PubChem CID171893875
Molecular FormulaC10H12Cl3NO2
Molecular Weight284.57 g/mol
Exact Mass282.99
IUPAC Name1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
SMILESNc1cc(Cl)c(C(O)C(O)CCCl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2/c11-2-1-9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,9-10,15-16H,1-2,14H2
InChIKeyCAJWPRCEJDXGIF-UHFFFAOYSA-N
XLogP2.60
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 52.60
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-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
CID 171872317
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
1-(2-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893574
1-(2-amino-5-chloro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893439
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
CID 170817875
1-(2-amino-3,5-dimethylphenyl)-4-chlorobutane-1,2-diol
CID 171893848
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol (CID 171893875) is 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol is Nc1cc(Cl)c(C(O)C(O)CCCl)cc1Cl.
What is the InChIKey of 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol?
The InChIKey is CAJWPRCEJDXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO2/c11-2-1-9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,9-10,15-16H,1-2,14H2.
What are the key properties of 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol?
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol has a molecular weight of 284.57 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171893875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).