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

C13H10BrCl2NO — CID 114380825

IUPAC5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NO/c14-9-2-1-8(13(17)5-9)7-18-10-3-4-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyMUGLPTGOTAQJSS-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.92
Rot. Bonds3

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

5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline (PubChem CID 114380825) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
PubChem CID114380825
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NO/c14-9-2-1-8(13(17)5-9)7-18-10-3-4-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyMUGLPTGOTAQJSS-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 54.92
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

5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
CID 63458613
2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
5-chloro-2-[(4-chloro-3-fluorophenoxy)methyl]aniline
CID 82716394
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490
2-bromo-6-[(2,4-dichlorophenyl)methoxy]naphthalene
CID 60624704
5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine
CID 18763424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline (CID 114380825) is 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline is Nc1cc(Br)ccc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The InChIKey is MUGLPTGOTAQJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-9-2-1-8(13(17)5-9)7-18-10-3-4-11(15)12(16)6-10/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline has a molecular weight of 347.04 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline is sourced from PubChem (CID 114380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).