N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine

C13H18Cl3N — CID 43756565

IUPACN-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
SMILESCCC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h6-9,17H,4-5H2,1-3H3
InChIKeyREXXOYOFVHZWNV-UHFFFAOYSA-N
MW294.65 g/mol
LogP5.49
Rot. Bonds5

About N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine

N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine (PubChem CID 43756565) has the molecular formula C13H18Cl3N and a molecular weight of 294.65 g/mol. Its IUPAC name is N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
PubChem CID43756565
Molecular FormulaC13H18Cl3N
Molecular Weight294.65 g/mol
Exact Mass293.05
IUPAC NameN-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
SMILESCCC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h6-9,17H,4-5H2,1-3H3
InChIKeyREXXOYOFVHZWNV-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
CID 114160570
N-[1-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 43104897
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 61498523
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187
N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81363776
(2R)-2-[1-(2,5-dichlorophenyl)ethylamino]butan-1-ol
CID 103922444
(2S)-2-phenyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]ethanol
CID 103783992
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559
(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 81391570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine?
The IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine (CID 43756565) is N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine.
What is the SMILES notation for N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine?
The canonical SMILES for N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine is CCC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine?
The InChIKey is REXXOYOFVHZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h6-9,17H,4-5H2,1-3H3.
What are the key properties of N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine?
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine has a molecular weight of 294.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine is sourced from PubChem (CID 43756565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).