2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine

C15H21BrN2O2 — CID 79330384

IUPAC2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CNCC(C)C
InChIInChI=1S/C15H21BrN2O2/c1-4-12(10-17-9-11(2)3)7-13-5-6-14(16)15(8-13)18(19)20/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyQZHCJRNZYRQGPO-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.40
Rot. Bonds7

About 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine

2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine (PubChem CID 79330384) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
PubChem CID79330384
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CNCC(C)C
InChIInChI=1S/C15H21BrN2O2/c1-4-12(10-17-9-11(2)3)7-13-5-6-14(16)15(8-13)18(19)20/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyQZHCJRNZYRQGPO-UHFFFAOYSA-N
XLogP4.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
CID 79334404
1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 79334466
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79329371
N-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79330140
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
4-bromo-3-nitrobenzaldehyde
CID 808792
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
2-[(3,5-dibromo-2-pyridinyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 113394137
2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 102845586
2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine (CID 79330384) is 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine is CCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CNCC(C)C.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The InChIKey is QZHCJRNZYRQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-12(10-17-9-11(2)3)7-13-5-6-14(16)15(8-13)18(19)20/h5-8,11,17H,4,9-10H2,1-3H3.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine?
2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine has a molecular weight of 341.25 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 79330384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).