3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol

C10H12Cl3NO2 — CID 171859151

IUPAC3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H12Cl3NO2/c1-14-4-7(15)10(16)8-5(11)2-3-6(12)9(8)13/h2-3,7,10,14-16H,4H2,1H3
InChIKeyLJARRDYHUJUKFR-UHFFFAOYSA-N
MW284.57 g/mol
LogP2.26
Rot. Bonds4

About 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol

3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol (PubChem CID 171859151) has the molecular formula C10H12Cl3NO2 and a molecular weight of 284.57 g/mol. Its IUPAC name is 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
PubChem CID171859151
Molecular FormulaC10H12Cl3NO2
Molecular Weight284.57 g/mol
Exact Mass282.99
IUPAC Name3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H12Cl3NO2/c1-14-4-7(15)10(16)8-5(11)2-3-6(12)9(8)13/h2-3,7,10,14-16H,4H2,1H3
InChIKeyLJARRDYHUJUKFR-UHFFFAOYSA-N
XLogP2.26
TPSA52.49 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 ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
1-(4-chloro-2,6-difluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859147
1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859245
1-(3-chloro-2-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857436
1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
CID 171858963
3-(methylamino)-1-thiophen-3-ylpropane-1,2-diol
CID 171857359
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
CID 126575211
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol (CID 171859151) is 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol is CNCC(O)C(O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The InChIKey is LJARRDYHUJUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO2/c1-14-4-7(15)10(16)8-5(11)2-3-6(12)9(8)13/h2-3,7,10,14-16H,4H2,1H3.
What are the key properties of 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol has a molecular weight of 284.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol is sourced from PubChem (CID 171859151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).