1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine

C15H15BrN2O3 — CID 103589006

IUPAC1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H15BrN2O3/c1-10-5-14(4-3-11(10)9-17-2)21-15-7-12(16)6-13(8-15)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyMSMLZCOHCWLHES-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine

1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine (PubChem CID 103589006) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
PubChem CID103589006
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H15BrN2O3/c1-10-5-14(4-3-11(10)9-17-2)21-15-7-12(16)6-13(8-15)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyMSMLZCOHCWLHES-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

1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-[4-(3,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55222155
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
1-[4-(4-ethoxyphenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62128798
1-[4-(3,4-difluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55038504
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine (CID 103589006) is 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine is CNCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine?
The InChIKey is MSMLZCOHCWLHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-5-14(4-3-11(10)9-17-2)21-15-7-12(16)6-13(8-15)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine?
1-[4-(3-bromo-5-nitrophenoxy)-2-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-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 103589006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).