N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine

C14H14Cl3NS — CID 43287438

IUPACN-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C14H14Cl3NS/c1-2-5-18-8-9-3-4-14(19-9)10-6-12(16)13(17)7-11(10)15/h3-4,6-7,18H,2,5,8H2,1H3
InChIKeyOPZHXVMBYWWTHK-UHFFFAOYSA-N
MW334.70 g/mol
LogP5.87
Rot. Bonds5

About N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 43287438) has the molecular formula C14H14Cl3NS and a molecular weight of 334.70 g/mol. Its IUPAC name is N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID43287438
Molecular FormulaC14H14Cl3NS
Molecular Weight334.70 g/mol
Exact Mass332.99
IUPAC NameN-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C14H14Cl3NS/c1-2-5-18-8-9-3-4-14(19-9)10-6-12(16)13(17)7-11(10)15/h3-4,6-7,18H,2,5,8H2,1H3
InChIKeyOPZHXVMBYWWTHK-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.70
LogP ≤ 55.87
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_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-chloro-4-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287243
N-[[5-(2,3,5-trifluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 62814080
N-[[5-(2,5-dibromophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 55187278
N-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287183
N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine
CID 65474344
N-[[5-(5-fluoro-3-pyridinyl)thiophen-2-yl]methyl]propan-1-amine
CID 114254901
N-[(5-naphthalen-2-ylthiophen-2-yl)methyl]propan-1-amine
CID 43287188
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287428
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558011
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
CID 64855339
N-[[5-(5-bromo-2-methylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43806615

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine (CID 43287438) is N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2cc(Cl)c(Cl)cc2Cl)s1.
What is the InChIKey of N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is OPZHXVMBYWWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NS/c1-2-5-18-8-9-3-4-14(19-9)10-6-12(16)13(17)7-11(10)15/h3-4,6-7,18H,2,5,8H2,1H3.
What are the key properties of N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 334.70 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 43287438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).