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

C12H16Cl3NO — CID 115623308

IUPAC1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-2-3-8(17)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyMMDKSCBOGVIZTL-UHFFFAOYSA-N
MW296.62 g/mol
LogP3.90
Rot. Bonds6

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

1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol (PubChem CID 115623308) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
PubChem CID115623308
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-2-3-8(17)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyMMDKSCBOGVIZTL-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 53.90
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

1-[(2,6-dimethylphenyl)methylamino]pentan-2-ol
CID 115897828
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]propan-1-ol
CID 78971612
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
CID 78991401
1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
CID 115719278
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
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
1-[(2-bromo-5-chlorophenyl)methylamino]pentan-2-ol
CID 115660111
1-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 111118848
2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
CID 78954209

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol?
The IUPAC name of 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol (CID 115623308) is 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol is CCCC(O)CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol?
The InChIKey is MMDKSCBOGVIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-2-3-8(17)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16-17H,2-3,6-7H2,1H3.
What are the key properties of 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol?
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol has a molecular weight of 296.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 115623308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).