N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

C17H18Cl3N — CID 106899409

IUPACN-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCCc1ccc(CNC(C)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C17H18Cl3N/c1-3-12-4-6-13(7-5-12)10-21-11(2)14-8-9-15(18)17(20)16(14)19/h4-9,11,21H,3,10H2,1-2H3
InChIKeyFTBTTXFKYHWHKV-UHFFFAOYSA-N
MW342.70 g/mol
LogP6.06
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 106899409) has the molecular formula C17H18Cl3N and a molecular weight of 342.70 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID106899409
Molecular FormulaC17H18Cl3N
Molecular Weight342.70 g/mol
Exact Mass341.05
IUPAC NameN-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCCc1ccc(CNC(C)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C17H18Cl3N/c1-3-12-4-6-13(7-5-12)10-21-11(2)14-8-9-15(18)17(20)16(14)19/h4-9,11,21H,3,10H2,1-2H3
InChIKeyFTBTTXFKYHWHKV-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.70
LogP ≤ 56.06
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

1-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 43080562
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
N-[(6-methoxy-3-pyridinyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 43770470
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
N-[(3,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221490
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 115888663
4-[1-[(4-ethylphenyl)methylamino]ethyl]-3-fluorophenol
CID 107715500
2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 106899409) is N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is CCc1ccc(CNC(C)c2ccc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is FTBTTXFKYHWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N/c1-3-12-4-6-13(7-5-12)10-21-11(2)14-8-9-15(18)17(20)16(14)19/h4-9,11,21H,3,10H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 342.70 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 106899409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).