[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine

C14H13BrN2O3 — CID 60877744

IUPAC[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c15-12-5-6-14(11(7-12)8-16)20-9-10-3-1-2-4-13(10)17(18)19/h1-7H,8-9,16H2
InChIKeyQCSDLWMAKQRPCL-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.39
Rot. Bonds5

About [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine

[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine (PubChem CID 60877744) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
PubChem CID60877744
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c15-12-5-6-14(11(7-12)8-16)20-9-10-3-1-2-4-13(10)17(18)19/h1-7H,8-9,16H2
InChIKeyQCSDLWMAKQRPCL-UHFFFAOYSA-N
XLogP3.39
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.39
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-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
(1S)-1-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367868
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
6-bromo-4-[(2-nitrophenyl)methoxy]quinazoline
CID 78764907
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 79880994
[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanamine
CID 43531303
(2-nitrophenyl)methoxymethanamine
CID 175012109
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The IUPAC name of [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine (CID 60877744) is [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine is NCc1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The InChIKey is QCSDLWMAKQRPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-12-5-6-14(11(7-12)8-16)20-9-10-3-1-2-4-13(10)17(18)19/h1-7H,8-9,16H2.
What are the key properties of [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine?
[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine has a molecular weight of 337.17 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 60877744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).