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

C17H18Cl3N — CID 81363776

IUPACN-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H18Cl3N/c1-10-6-4-5-7-13(10)11(2)21-12(3)14-8-9-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1
InChIKeyHNFWBCRYLHETLL-PXYINDEMSA-N
MW342.70 g/mol
LogP6.37
Rot. Bonds4

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

N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 81363776) has the molecular formula C17H18Cl3N and a molecular weight of 342.70 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID81363776
Molecular FormulaC17H18Cl3N
Molecular Weight342.70 g/mol
Exact Mass341.05
IUPAC NameN-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H18Cl3N/c1-10-6-4-5-7-13(10)11(2)21-12(3)14-8-9-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1
InChIKeyHNFWBCRYLHETLL-PXYINDEMSA-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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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43767888
(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81364650
(1S)-N-[1-(2-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81375681
N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81369437
2-chloro-6-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 66252833
(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 81391570
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81378592
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81382927
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43763076
(1S)-1-(3-chlorophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81366290
(2S)-2-phenyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]ethanol
CID 103783992

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 81363776) is N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is Cc1ccccc1[C@H](C)NC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is HNFWBCRYLHETLL-PXYINDEMSA-N. The full InChI is InChI=1S/C17H18Cl3N/c1-10-6-4-5-7-13(10)11(2)21-12(3)14-8-9-15(18)17(20)16(14)19/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(1S)-1-(2-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-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 81363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).