1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol

C10H14ClNO3 — CID 170817875

IUPAC1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
SMILESCc1cc(C(O)C(O)CO)c(Cl)cc1N
InChIInChI=1S/C10H14ClNO3/c1-5-2-6(7(11)3-8(5)12)10(15)9(14)4-13/h2-3,9-10,13-15H,4,12H2,1H3
InChIKeyWJNJSNUKMRJPSE-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.62
Rot. Bonds3

About 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol

1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol (PubChem CID 170817875) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
PubChem CID170817875
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
SMILESCc1cc(C(O)C(O)CO)c(Cl)cc1N
InChIInChI=1S/C10H14ClNO3/c1-5-2-6(7(11)3-8(5)12)10(15)9(14)4-13/h2-3,9-10,13-15H,4,12H2,1H3
InChIKeyWJNJSNUKMRJPSE-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(1S,2R)-1-amino-1-(4-amino-2-chloro-5-methylphenyl)propan-2-ol
CID 131033842
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435
1-(2-chloro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817734
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
(2R)-2-amino-2-(4-amino-2-fluoro-5-methylphenyl)ethanol
CID 66513540
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol (CID 170817875) is 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol is Cc1cc(C(O)C(O)CO)c(Cl)cc1N.
What is the InChIKey of 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol?
The InChIKey is WJNJSNUKMRJPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-5-2-6(7(11)3-8(5)12)10(15)9(14)4-13/h2-3,9-10,13-15H,4,12H2,1H3.
What are the key properties of 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol?
1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol has a molecular weight of 231.68 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol is sourced from PubChem (CID 170817875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).