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

C14H12BrCl2NO — CID 107656068

IUPAC3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
SMILESCc1c(N)cccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO/c1-8-9(3-2-4-13(8)18)7-19-14-6-11(16)10(15)5-12(14)17/h2-6H,7,18H2,1H3
InChIKeyFUWIWAWOYWJQNI-UHFFFAOYSA-N
MW361.07 g/mol
LogP5.23
Rot. Bonds3

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

3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline (PubChem CID 107656068) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
PubChem CID107656068
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
SMILESCc1c(N)cccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO/c1-8-9(3-2-4-13(8)18)7-19-14-6-11(16)10(15)5-12(14)17/h2-6H,7,18H2,1H3
InChIKeyFUWIWAWOYWJQNI-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.07
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 107661009
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
CID 107660638
3-[(2-ethylphenoxy)methyl]-2-methylaniline
CID 43509418
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
3-[(2,5-dichlorophenyl)methoxy]-2-methylaniline
CID 65318206
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline?
The IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline (CID 107656068) is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline?
The canonical SMILES for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline is Cc1c(N)cccc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline?
The InChIKey is FUWIWAWOYWJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c1-8-9(3-2-4-13(8)18)7-19-14-6-11(16)10(15)5-12(14)17/h2-6H,7,18H2,1H3.
What are the key properties of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline?
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline has a molecular weight of 361.07 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline is sourced from PubChem (CID 107656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).