1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine

C15H15BrN2O3 — CID 105407398

IUPAC1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(9-17-2)7-15(10)21-14-6-5-12(16)8-13(14)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyVSGAVXVXVNFATI-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.18
Rot. Bonds5

About 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine

1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine (PubChem CID 105407398) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
PubChem CID105407398
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(9-17-2)7-15(10)21-14-6-5-12(16)8-13(14)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyVSGAVXVXVNFATI-UHFFFAOYSA-N
XLogP4.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.18
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-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
N-methyl-1-[4-methyl-3-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407132
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407168
1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486767
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
CID 107285483
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine (CID 105407398) is 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine is CNCc1ccc(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine?
The InChIKey is VSGAVXVXVNFATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-3-4-11(9-17-2)7-15(10)21-14-6-5-12(16)8-13(14)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine?
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine has a molecular weight of 351.20 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 105407398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).