5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline

C14H13Br2NO — CID 114380845

IUPAC5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
SMILESCc1cc(Br)ccc1OCc1ccc(Br)cc1N
InChIInChI=1S/C14H13Br2NO/c1-9-6-11(15)4-5-14(9)18-8-10-2-3-12(16)7-13(10)17/h2-7H,8,17H2,1H3
InChIKeyPGEPDWAVTVPYBL-UHFFFAOYSA-N
MW371.07 g/mol
LogP4.68
Rot. Bonds3

About 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline

5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline (PubChem CID 114380845) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
PubChem CID114380845
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
SMILESCc1cc(Br)ccc1OCc1ccc(Br)cc1N
InChIInChI=1S/C14H13Br2NO/c1-9-6-11(15)4-5-14(9)18-8-10-2-3-12(16)7-13(10)17/h2-7H,8,17H2,1H3
InChIKeyPGEPDWAVTVPYBL-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 54.68
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

2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63216647
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline (CID 114380845) is 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline is Cc1cc(Br)ccc1OCc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline?
The InChIKey is PGEPDWAVTVPYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO/c1-9-6-11(15)4-5-14(9)18-8-10-2-3-12(16)7-13(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline?
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline has a molecular weight of 371.07 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline is sourced from PubChem (CID 114380845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).