1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine

C12H17BrN2O3 — CID 64573165

IUPAC1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(15(16)17)6-11(9)13/h4-6H,3,7-8,14H2,1-2H3
InChIKeyVSHCAKWYIHIJSW-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.00
Rot. Bonds6

About 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine

1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine (PubChem CID 64573165) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
PubChem CID64573165
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(15(16)17)6-11(9)13/h4-6H,3,7-8,14H2,1-2H3
InChIKeyVSHCAKWYIHIJSW-UHFFFAOYSA-N
XLogP3.00
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.00
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'}

Analyze 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-methylbutan-2-amine
CID 64573817

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine (CID 64573165) is 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine is CCC(C)(N)COCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The InChIKey is VSHCAKWYIHIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(15(16)17)6-11(9)13/h4-6H,3,7-8,14H2,1-2H3.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine?
1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine has a molecular weight of 317.18 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine is sourced from PubChem (CID 64573165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).