4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

C17H18Cl3N — CID 43769073

IUPAC4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCCCc1ccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C17H18Cl3N/c1-3-4-12-5-7-13(8-6-12)21-11(2)14-9-10-15(18)17(20)16(14)19/h5-11,21H,3-4H2,1-2H3
InChIKeyHSKFHIIDBOMOSD-UHFFFAOYSA-N
MW342.70 g/mol
LogP6.77
Rot. Bonds5

About 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (PubChem CID 43769073) has the molecular formula C17H18Cl3N and a molecular weight of 342.70 g/mol. Its IUPAC name is 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
PubChem CID43769073
Molecular FormulaC17H18Cl3N
Molecular Weight342.70 g/mol
Exact Mass341.05
IUPAC Name4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCCCc1ccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C17H18Cl3N/c1-3-4-12-5-7-13(8-6-12)21-11(2)14-9-10-15(18)17(20)16(14)19/h5-11,21H,3-4H2,1-2H3
InChIKeyHSKFHIIDBOMOSD-UHFFFAOYSA-N
XLogP6.77
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 ≤ 56.77
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

4-chloro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43098857
4-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43099731
N-[1-(2-bromophenyl)ethyl]-4-propylaniline
CID 43097008
N-(1-phenylethyl)-4-propylaniline
CID 43078217
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
4-methyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43111793
3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43755615
3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43778856
4-chloro-3-methoxy-N-[1-(4-propylphenyl)ethyl]aniline
CID 107621050
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
2-[1-(4-propylanilino)ethyl]benzene-1,3-diol
CID 107710477
4-fluoro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43094286

Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The IUPAC name of 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (CID 43769073) is 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.
What is the SMILES notation for 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The canonical SMILES for 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is CCCc1ccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The InChIKey is HSKFHIIDBOMOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N/c1-3-4-12-5-7-13(8-6-12)21-11(2)14-9-10-15(18)17(20)16(14)19/h5-11,21H,3-4H2,1-2H3.
What are the key properties of 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline has a molecular weight of 342.70 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is sourced from PubChem (CID 43769073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).