1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine

C15H15BrN2O3 — CID 62911397

IUPAC1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(C(C)N)cc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-9-3-5-13(18(19)20)15(7-9)21-14-6-4-11(10(2)17)8-12(14)16/h3-8,10H,17H2,1-2H3
InChIKeyHHPVXZQGZRIPJX-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.48
Rot. Bonds4

About 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine

1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine (PubChem CID 62911397) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
PubChem CID62911397
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(C(C)N)cc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-9-3-5-13(18(19)20)15(7-9)21-14-6-4-11(10(2)17)8-12(14)16/h3-8,10H,17H2,1-2H3
InChIKeyHHPVXZQGZRIPJX-UHFFFAOYSA-N
XLogP4.48
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.48
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

(1S)-1-[3-bromo-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 63369927
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
(1S)-1-[3-fluoro-4-(4-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937894
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 82786749
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
3-bromo-4-(5-methyl-2-nitrophenoxy)pyridine
CID 113452203
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496
(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937798
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650
2-bromo-6-methyl-3-(5-methyl-2-nitrophenoxy)pyridine
CID 133476936

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine (CID 62911397) is 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine is Cc1ccc([N+](=O)[O-])c(Oc2ccc(C(C)N)cc2Br)c1.
What is the InChIKey of 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The InChIKey is HHPVXZQGZRIPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-3-5-13(18(19)20)15(7-9)21-14-6-4-11(10(2)17)8-12(14)16/h3-8,10H,17H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine has a molecular weight of 351.20 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 62911397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).