1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

C16H16Cl3N — CID 78943862

IUPAC1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H16Cl3N/c1-10-3-5-12(6-4-10)11(2)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,11,20H,9H2,1-2H3
InChIKeyBCRBRAQCZKQHDJ-UHFFFAOYSA-N
MW328.67 g/mol
LogP5.81
Rot. Bonds4

About 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (PubChem CID 78943862) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
PubChem CID78943862
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC Name1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H16Cl3N/c1-10-3-5-12(6-4-10)11(2)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,11,20H,9H2,1-2H3
InChIKeyBCRBRAQCZKQHDJ-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43433903
N-[(2-chloro-4-methylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106862514
1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43234666
(1R)-N-[(2,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356867
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348826
1-(4-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43080713
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
(1S)-N-[(3-chloro-4-pyridinyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355702

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The IUPAC name of 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (CID 78943862) is 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is Cc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The InChIKey is BCRBRAQCZKQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c1-10-3-5-12(6-4-10)11(2)20-9-13-14(17)7-8-15(18)16(13)19/h3-8,11,20H,9H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine has a molecular weight of 328.67 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 78943862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).