3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline

C13H10Br2ClNO — CID 60791838

IUPAC3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H10Br2ClNO/c14-9-2-4-13(12(16)5-9)18-7-8-1-3-10(17)6-11(8)15/h1-6H,7,17H2
InChIKeySWFDMRHLXBZNNJ-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.03
Rot. Bonds3

About 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline

3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline (PubChem CID 60791838) has the molecular formula C13H10Br2ClNO and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
PubChem CID60791838
Molecular FormulaC13H10Br2ClNO
Molecular Weight391.49 g/mol
Exact Mass388.88
IUPAC Name3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H10Br2ClNO/c14-9-2-4-13(12(16)5-9)18-7-8-1-3-10(17)6-11(8)15/h1-6H,7,17H2
InChIKeySWFDMRHLXBZNNJ-UHFFFAOYSA-N
XLogP5.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.03
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-4-[(2-chloro-4-methylphenoxy)methyl]aniline
CID 55104427
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102667619
5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluoroaniline
CID 103482999
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline?
The IUPAC name of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline (CID 60791838) is 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline is Nc1ccc(COc2ccc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline?
The InChIKey is SWFDMRHLXBZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO/c14-9-2-4-13(12(16)5-9)18-7-8-1-3-10(17)6-11(8)15/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline?
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline has a molecular weight of 391.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline is sourced from PubChem (CID 60791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).