2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol

C11H14Cl3NO — CID 78954209

IUPAC2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
SMILESCC(C)(O)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-11(2,16)6-15-5-7-8(12)3-4-9(13)10(7)14/h3-4,15-16H,5-6H2,1-2H3
InChIKeyZOENORKVSHFLDA-UHFFFAOYSA-N
MW282.60 g/mol
LogP3.51
Rot. Bonds4

About 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol

2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol (PubChem CID 78954209) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
PubChem CID78954209
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC Name2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
SMILESCC(C)(O)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-11(2,16)6-15-5-7-8(12)3-4-9(13)10(7)14/h3-4,15-16H,5-6H2,1-2H3
InChIKeyZOENORKVSHFLDA-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol
CID 106252162
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
1-[(2,6-difluorophenyl)methylamino]-2-methylpropan-2-ol
CID 63933107
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
CID 78971612
1-[(3-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106816878
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
CID 115623308
1-[(2-chloro-3-fluorophenyl)methylamino]-2-methylpropan-2-ol
CID 112652111
1-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]-2-methylpropan-2-ol
CID 96666593
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
CID 115282416
1-cyclohexyl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234592

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol (CID 78954209) is 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol is CC(C)(O)CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol?
The InChIKey is ZOENORKVSHFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-11(2,16)6-15-5-7-8(12)3-4-9(13)10(7)14/h3-4,15-16H,5-6H2,1-2H3.
What are the key properties of 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol?
2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol has a molecular weight of 282.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 78954209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).