[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine

C14H12Br2N2O3 — CID 62124218

IUPAC[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-8-4-9(7-17)2-3-13(8)21-14-11(15)5-10(18(19)20)6-12(14)16/h2-6H,7,17H2,1H3
InChIKeyRHDUEDVBKCFBIE-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.68
Rot. Bonds4

About [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine

[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine (PubChem CID 62124218) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
PubChem CID62124218
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-8-4-9(7-17)2-3-13(8)21-14-11(15)5-10(18(19)20)6-12(14)16/h2-6H,7,17H2,1H3
InChIKeyRHDUEDVBKCFBIE-UHFFFAOYSA-N
XLogP4.68
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
CID 81152432
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125464
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
CID 171129675
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
[3-bromo-4-(2,4-dimethylphenoxy)phenyl]methanamine
CID 82797229
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
(2-bromo-6-methoxy-4-nitrophenyl)methanamine
CID 171019721
[3-methyl-4-(4-methylphenoxy)phenyl]methanamine
CID 55025691

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine?
The IUPAC name of [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine (CID 62124218) is [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine.
What is the SMILES notation for [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine?
The canonical SMILES for [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine is Cc1cc(CN)ccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine?
The InChIKey is RHDUEDVBKCFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-8-4-9(7-17)2-3-13(8)21-14-11(15)5-10(18(19)20)6-12(14)16/h2-6H,7,17H2,1H3.
What are the key properties of [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine?
[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine has a molecular weight of 416.07 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine is sourced from PubChem (CID 62124218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).