N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine

C12H17BrN2O3 — CID 113352179

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-12(2,8-18-3)14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyUWTSILQWLGMCEZ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.87
Rot. Bonds6

About N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine

N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine (PubChem CID 113352179) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
PubChem CID113352179
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-12(2,8-18-3)14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyUWTSILQWLGMCEZ-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 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 ≤ 52.87
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

2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851041
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CID 158957657
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
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2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
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1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
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3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
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methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182
N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952761
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine (CID 113352179) is N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine is COCC(C)(C)NCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine?
The InChIKey is UWTSILQWLGMCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,8-18-3)14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine has a molecular weight of 317.18 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 113352179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).