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

C15H15BrN2O3 — CID 61031660

IUPAC1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-7-13(5-6-14(10)18(19)20)21-15-8-12(16)4-3-11(15)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyAGBLFVONHUVLNK-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.18
Rot. Bonds5

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

1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 61031660) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID61031660
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-7-13(5-6-14(10)18(19)20)21-15-8-12(16)4-3-11(15)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyAGBLFVONHUVLNK-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

[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486767
1-[2-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106485401
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-[4-(3-bromo-5-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 103589006
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
1-[2-(1,3-benzodioxol-5-yloxy)-4-bromophenyl]-N-methylmethanamine
CID 43282407
1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856629
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine (CID 61031660) is 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is AGBLFVONHUVLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-7-13(5-6-14(10)18(19)20)21-15-8-12(16)4-3-11(15)9-17-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-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-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 61031660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).