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

C13H14Cl3N — CID 114160570

IUPACN-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h1,6-9,17H,5H2,2-3H3
InChIKeyLNLMQWRHNHBAON-UHFFFAOYSA-N
MW290.62 g/mol
LogP4.71
Rot. Bonds4

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

N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine (PubChem CID 114160570) has the molecular formula C13H14Cl3N and a molecular weight of 290.62 g/mol. Its IUPAC name is N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
PubChem CID114160570
Molecular FormulaC13H14Cl3N
Molecular Weight290.62 g/mol
Exact Mass289.02
IUPAC NameN-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h1,6-9,17H,5H2,2-3H3
InChIKeyLNLMQWRHNHBAON-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
CID 106225205
N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
CID 114160593
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
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
CID 106225024
(2S)-2-phenyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]ethanol
CID 103783992
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43763076
N-[1-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 43104897
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine?
The IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine (CID 114160570) is N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine?
The canonical SMILES for N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine is C#CC(CC)NC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine?
The InChIKey is LNLMQWRHNHBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N/c1-4-9(5-2)17-8(3)10-6-7-11(14)13(16)12(10)15/h1,6-9,17H,5H2,2-3H3.
What are the key properties of N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine?
N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine has a molecular weight of 290.62 g/mol, XLogP of 4.71, 4 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]pent-1-yn-3-amine is sourced from PubChem (CID 114160570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).