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

C15H23Cl3N2 — CID 106040177

IUPACN'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H23Cl3N2/c1-10(2)20(4)9-5-8-19-11(3)12-6-7-13(16)15(18)14(12)17/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeyKAVAIKRHMKHYCT-UHFFFAOYSA-N
MW337.72 g/mol
LogP5.03
Rot. Bonds7

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

N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine (PubChem CID 106040177) has the molecular formula C15H23Cl3N2 and a molecular weight of 337.72 g/mol. Its IUPAC name is N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
PubChem CID106040177
Molecular FormulaC15H23Cl3N2
Molecular Weight337.72 g/mol
Exact Mass336.09
IUPAC NameN'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H23Cl3N2/c1-10(2)20(4)9-5-8-19-11(3)12-6-7-13(16)15(18)14(12)17/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeyKAVAIKRHMKHYCT-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.72
LogP ≤ 55.03
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'}

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Related Compounds

N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 103779145
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-[1-(2,3-dichlorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 113259673
N-[1-(2,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635920
N'-methyl-N-(1-naphthalen-1-ylethyl)-N'-propan-2-ylpropane-1,3-diamine
CID 103729405
N-[1-(2,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103776970
N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040767
4-methyl-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]phenol
CID 104581681
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82964773
N'-methyl-N'-propan-2-yl-N-(1-pyridin-4-ylethyl)propane-1,3-diamine
CID 103882819
N-[1-(3,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097372

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine (CID 106040177) is N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine is CC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
The InChIKey is KAVAIKRHMKHYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl3N2/c1-10(2)20(4)9-5-8-19-11(3)12-6-7-13(16)15(18)14(12)17/h6-7,10-11,19H,5,8-9H2,1-4H3.
What are the key properties of N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine?
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 337.72 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 106040177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).