[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine

C14H13BrN2O3 — CID 105407397

IUPAC[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
SMILESCc1ccc(CN)cc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-2-3-10(8-16)6-14(9)20-13-5-4-11(15)7-12(13)17(18)19/h2-7H,8,16H2,1H3
InChIKeyUIKHTWJBNATQKV-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.92
Rot. Bonds4

About [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine

[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine (PubChem CID 105407397) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
PubChem CID105407397
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
SMILESCc1ccc(CN)cc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-2-3-10(8-16)6-14(9)20-13-5-4-11(15)7-12(13)17(18)19/h2-7H,8,16H2,1H3
InChIKeyUIKHTWJBNATQKV-UHFFFAOYSA-N
XLogP3.92
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.92
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-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
CID 65429448
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
[3-(4-bromophenoxy)-4-methylphenyl]methanamine
CID 105406673
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine?
The IUPAC name of [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine (CID 105407397) is [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine.
What is the SMILES notation for [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine?
The canonical SMILES for [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine is Cc1ccc(CN)cc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine?
The InChIKey is UIKHTWJBNATQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-2-3-10(8-16)6-14(9)20-13-5-4-11(15)7-12(13)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine?
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine has a molecular weight of 337.17 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine is sourced from PubChem (CID 105407397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).