4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol

C11H14Cl3NO2 — CID 171890030

IUPAC4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO2/c1-15-3-2-10(16)11(17)6-4-8(13)9(14)5-7(6)12/h4-5,10-11,15-17H,2-3H2,1H3
InChIKeyCOVJACUYFFGOFN-UHFFFAOYSA-N
MW298.60 g/mol
LogP2.65
Rot. Bonds5

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

4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol (PubChem CID 171890030) has the molecular formula C11H14Cl3NO2 and a molecular weight of 298.60 g/mol. Its IUPAC name is 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
PubChem CID171890030
Molecular FormulaC11H14Cl3NO2
Molecular Weight298.60 g/mol
Exact Mass297.01
IUPAC Name4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO2/c1-15-3-2-10(16)11(17)6-4-8(13)9(14)5-7(6)12/h4-5,10-11,15-17H,2-3H2,1H3
InChIKeyCOVJACUYFFGOFN-UHFFFAOYSA-N
XLogP2.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.60
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol (CID 171890030) is 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol is CNCCC(O)C(O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol?
The InChIKey is COVJACUYFFGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO2/c1-15-3-2-10(16)11(17)6-4-8(13)9(14)5-7(6)12/h4-5,10-11,15-17H,2-3H2,1H3.
What are the key properties of 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol?
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol has a molecular weight of 298.60 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol is sourced from PubChem (CID 171890030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).