N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine

C13H19Cl3N2 — CID 43764699

IUPACN',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H19Cl3N2/c1-9(17-7-4-8-18(2)3)10-5-6-11(14)13(16)12(10)15/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyLQMLTRXQWFDUGT-UHFFFAOYSA-N
MW309.67 g/mol
LogP4.25
Rot. Bonds6

About N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine

N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine (PubChem CID 43764699) has the molecular formula C13H19Cl3N2 and a molecular weight of 309.67 g/mol. Its IUPAC name is N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
PubChem CID43764699
Molecular FormulaC13H19Cl3N2
Molecular Weight309.67 g/mol
Exact Mass308.06
IUPAC NameN',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H19Cl3N2/c1-9(17-7-4-8-18(2)3)10-5-6-11(14)13(16)12(10)15/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyLQMLTRXQWFDUGT-UHFFFAOYSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine 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

N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
N-[1-(2,3-dichlorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 113259673
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 103779145
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
N-[2-(2-fluorophenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 43760653
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 103907067
N-ethyl-N-methyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]acetamide
CID 104926715
N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 114107583
N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
CID 114079561
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine (CID 43764699) is N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine is CC(NCCCN(C)C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The InChIKey is LQMLTRXQWFDUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl3N2/c1-9(17-7-4-8-18(2)3)10-5-6-11(14)13(16)12(10)15/h5-6,9,17H,4,7-8H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 309.67 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 43764699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).