1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine

C13H14BrN3O3 — CID 75470766

IUPAC1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)Cc2ccc(Br)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H14BrN3O3/c1-9-5-11(15-20-9)8-16(2)7-10-3-4-12(14)13(6-10)17(18)19/h3-6H,7-8H2,1-2H3
InChIKeyOZEWSCWPCQNVGO-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine

1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine (PubChem CID 75470766) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
PubChem CID75470766
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)Cc2ccc(Br)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H14BrN3O3/c1-9-5-11(15-20-9)8-16(2)7-10-3-4-12(14)13(6-10)17(18)19/h3-6H,7-8H2,1-2H3
InChIKeyOZEWSCWPCQNVGO-UHFFFAOYSA-N
XLogP3.29
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
N-methyl-4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzamide
CID 37213866
2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
CID 114243049
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-6-phenylpyridin-2-amine
CID 133409123
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine (CID 75470766) is 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine is Cc1cc(CN(C)Cc2ccc(Br)c([N+](=O)[O-])c2)no1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The InChIKey is OZEWSCWPCQNVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-9-5-11(15-20-9)8-16(2)7-10-3-4-12(14)13(6-10)17(18)19/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine has a molecular weight of 340.18 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine is sourced from PubChem (CID 75470766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).