N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine

C17H18Cl3N — CID 81369437

IUPACN-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1cccc([C@@H](C)NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C17H18Cl3N/c1-10-5-4-6-13(9-10)11(2)21-12(3)14-7-8-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m1/s1
InChIKeyJLCWXTQFXCGYPP-JHJMLUEUSA-N
MW342.70 g/mol
LogP6.37
Rot. Bonds4

About N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 81369437) has the molecular formula C17H18Cl3N and a molecular weight of 342.70 g/mol. Its IUPAC name is N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID81369437
Molecular FormulaC17H18Cl3N
Molecular Weight342.70 g/mol
Exact Mass341.05
IUPAC NameN-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1cccc([C@@H](C)NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C17H18Cl3N/c1-10-5-4-6-13(9-10)11(2)21-12(3)14-7-8-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m1/s1
InChIKeyJLCWXTQFXCGYPP-JHJMLUEUSA-N
XLogP6.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.70
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 81369437) is N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is Cc1cccc([C@@H](C)NC(C)c2ccc(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is JLCWXTQFXCGYPP-JHJMLUEUSA-N. The full InChI is InChI=1S/C17H18Cl3N/c1-10-5-4-6-13(9-10)11(2)21-12(3)14-7-8-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m1/s1.
What are the key properties of N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 342.70 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 81369437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).