N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine

C17H18Cl2FN — CID 63448794

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H18Cl2FN/c1-10-4-6-13(7-5-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3
InChIKeyNCTCALFOFKSDJQ-UHFFFAOYSA-N
MW326.24 g/mol
LogP5.85
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine (PubChem CID 63448794) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
PubChem CID63448794
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NC(C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H18Cl2FN/c1-10-4-6-13(7-5-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3
InChIKeyNCTCALFOFKSDJQ-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.85
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

(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
CID 81369974
(1R)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405415
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-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
1-(2-bromophenyl)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 43780236
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
(1R)-1-(4-chlorophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 81352684
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
(1S)-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81347856
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine (CID 63448794) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine is Cc1ccc(C(C)NC(C)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is NCTCALFOFKSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-10-4-6-13(7-5-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 326.24 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 63448794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).