5-bromo-2-[(2-chlorophenoxy)methyl]aniline

C13H11BrClNO — CID 114380727

IUPAC5-bromo-2-[(2-chlorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1ccccc1Cl
InChIInChI=1S/C13H11BrClNO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2
InChIKeyYRSCNWPXDXQACF-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.26
Rot. Bonds3

About 5-bromo-2-[(2-chlorophenoxy)methyl]aniline

5-bromo-2-[(2-chlorophenoxy)methyl]aniline (PubChem CID 114380727) has the molecular formula C13H11BrClNO and a molecular weight of 312.59 g/mol. Its IUPAC name is 5-bromo-2-[(2-chlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2-chlorophenoxy)methyl]aniline
PubChem CID114380727
Molecular FormulaC13H11BrClNO
Molecular Weight312.59 g/mol
Exact Mass310.97
IUPAC Name5-bromo-2-[(2-chlorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1ccccc1Cl
InChIInChI=1S/C13H11BrClNO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2
InChIKeyYRSCNWPXDXQACF-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.26
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-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
2-[(2,4-dibromophenoxy)methyl]aniline
CID 62055358
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
5-chloro-2-[(2,3-dichlorophenoxy)methyl]aniline
CID 55037402
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
5-chloro-2-[(2-fluorophenoxy)methyl]aniline
CID 62102569
2-[2-[(4-bromo-2-fluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 114321633
2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
CID 134094943

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chlorophenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(2-chlorophenoxy)methyl]aniline (CID 114380727) is 5-bromo-2-[(2-chlorophenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2-chlorophenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(2-chlorophenoxy)methyl]aniline is Nc1cc(Br)ccc1COc1ccccc1Cl.
What is the InChIKey of 5-bromo-2-[(2-chlorophenoxy)methyl]aniline?
The InChIKey is YRSCNWPXDXQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2.
What are the key properties of 5-bromo-2-[(2-chlorophenoxy)methyl]aniline?
5-bromo-2-[(2-chlorophenoxy)methyl]aniline has a molecular weight of 312.59 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chlorophenoxy)methyl]aniline is sourced from PubChem (CID 114380727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).