1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol

C13H18Cl3NO — CID 115719278

IUPAC1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
SMILESCCCC(O)CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(18)7-17-8(2)10-5-6-11(14)13(16)12(10)15/h5-6,8-9,17-18H,3-4,7H2,1-2H3
InChIKeyKTEXVXDMAPKEGE-UHFFFAOYSA-N
MW310.65 g/mol
LogP4.46
Rot. Bonds6

About 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol

1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol (PubChem CID 115719278) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
PubChem CID115719278
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC Name1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
SMILESCCCC(O)CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(18)7-17-8(2)10-5-6-11(14)13(16)12(10)15/h5-6,8-9,17-18H,3-4,7H2,1-2H3
InChIKeyKTEXVXDMAPKEGE-UHFFFAOYSA-N
XLogP4.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-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

2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
CID 115623308
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140
1-[1-(2,3-dichlorophenyl)ethylamino]-3-methoxypropan-2-ol
CID 103784583
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
1-[1-(4-bromophenyl)ethylamino]pentan-2-ol
CID 111755561
1-[1-(4-chlorophenyl)butylamino]pentan-2-ol
CID 113261482
N-ethyl-N-methyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]acetamide
CID 104926715
1-(2,3,4-trichlorophenyl)butan-1-amine
CID 82550973
3-[[1-(2,4-dichlorophenyl)ethylamino]methyl]hexan-1-ol
CID 103787405

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol?
The IUPAC name of 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol (CID 115719278) is 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol.
What is the SMILES notation for 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol?
The canonical SMILES for 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol is CCCC(O)CNC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol?
The InChIKey is KTEXVXDMAPKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-3-4-9(18)7-17-8(2)10-5-6-11(14)13(16)12(10)15/h5-6,8-9,17-18H,3-4,7H2,1-2H3.
What are the key properties of 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol?
1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol has a molecular weight of 310.65 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol is sourced from PubChem (CID 115719278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).