3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline

C15H15BrClNO — CID 121367437

IUPAC3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(OCc2c(N)cccc2Br)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-9-6-10(2)15(7-13(9)17)19-8-11-12(16)4-3-5-14(11)18/h3-7H,8,18H2,1-2H3
InChIKeyWVRDJRGUEOGBSW-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.88
Rot. Bonds3

About 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline (PubChem CID 121367437) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
PubChem CID121367437
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(OCc2c(N)cccc2Br)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-9-6-10(2)15(7-13(9)17)19-8-11-12(16)4-3-5-14(11)18/h3-7H,8,18H2,1-2H3
InChIKeyWVRDJRGUEOGBSW-UHFFFAOYSA-N
XLogP4.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-bromo-2-[(2-methylquinolin-8-yl)oxymethyl]aniline
CID 43352151
3-bromo-2-(methoxymethyl)aniline
CID 43349731
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
4-[(2-amino-6-methylphenyl)methoxy]-3-chlorophenol
CID 129110246
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83050868
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline (CID 121367437) is 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline is Cc1cc(C)c(OCc2c(N)cccc2Br)cc1Cl.
What is the InChIKey of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline?
The InChIKey is WVRDJRGUEOGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-6-10(2)15(7-13(9)17)19-8-11-12(16)4-3-5-14(11)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline?
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline has a molecular weight of 340.65 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 121367437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).