N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline

C15H14BrCl2NO — CID 107661398

IUPACN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
SMILESCc1cccc(NCCOc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C15H14BrCl2NO/c1-10-3-2-4-11(7-10)19-5-6-20-15-9-13(17)12(16)8-14(15)18/h2-4,7-9,19H,5-6H2,1H3
InChIKeyMCKRGEVOLOCZAL-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.56
Rot. Bonds5

About N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline

N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline (PubChem CID 107661398) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline.

Molecular Properties

Compound NameN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
PubChem CID107661398
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC NameN-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
SMILESCc1cccc(NCCOc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C15H14BrCl2NO/c1-10-3-2-4-11(7-10)19-5-6-20-15-9-13(17)12(16)8-14(15)18/h2-4,7-9,19H,5-6H2,1H3
InChIKeyMCKRGEVOLOCZAL-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
CID 107661382
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-3-methylaniline
CID 63517337
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
CID 54796846
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methylaniline
CID 64601633

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline?
The IUPAC name of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline (CID 107661398) is N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline.
What is the SMILES notation for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline?
The canonical SMILES for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline is Cc1cccc(NCCOc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline?
The InChIKey is MCKRGEVOLOCZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-10-3-2-4-11(7-10)19-5-6-20-15-9-13(17)12(16)8-14(15)18/h2-4,7-9,19H,5-6H2,1H3.
What are the key properties of N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline?
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline has a molecular weight of 375.09 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline is sourced from PubChem (CID 107661398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).