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

C11H14Cl3NO — CID 78971612

IUPAC2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
SMILESCC(CO)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-7(6-16)4-15-5-8-9(12)2-3-10(13)11(8)14/h2-3,7,15-16H,4-6H2,1H3
InChIKeyIBEMORAQPUJEQN-UHFFFAOYSA-N
MW282.60 g/mol
LogP3.36
Rot. Bonds5

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

2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol (PubChem CID 78971612) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
PubChem CID78971612
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC Name2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
SMILESCC(CO)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-7(6-16)4-15-5-8-9(12)2-3-10(13)11(8)14/h2-3,7,15-16H,4-6H2,1H3
InChIKeyIBEMORAQPUJEQN-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
CID 115282416
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
CID 78991401
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
CID 115623308
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
3-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 65037486
2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
CID 78954209
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol
CID 106252162
(2R)-3-[(2,6-dichlorophenyl)methylamino]propane-1,2-diol
CID 96921213
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-ol
CID 115630633

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol?
The IUPAC name of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol (CID 78971612) is 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol is CC(CO)CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol?
The InChIKey is IBEMORAQPUJEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-7(6-16)4-15-5-8-9(12)2-3-10(13)11(8)14/h2-3,7,15-16H,4-6H2,1H3.
What are the key properties of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol?
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol has a molecular weight of 282.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 78971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).