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

C12H13BrN4O3 — CID 106417109

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C12H13BrN4O3/c1-8-15-12(20-16-8)4-5-14-7-9-2-3-10(17(18)19)6-11(9)13/h2-3,6,14H,4-5,7H2,1H3
InChIKeyNMHHPWFXNZRVEF-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.38
Rot. Bonds6

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

N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106417109) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106417109
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C12H13BrN4O3/c1-8-15-12(20-16-8)4-5-14-7-9-2-3-10(17(18)19)6-11(9)13/h2-3,6,14H,4-5,7H2,1H3
InChIKeyNMHHPWFXNZRVEF-UHFFFAOYSA-N
XLogP2.38
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103647935
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 106417109) is N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCc2ccc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is NMHHPWFXNZRVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-8-15-12(20-16-8)4-5-14-7-9-2-3-10(17(18)19)6-11(9)13/h2-3,6,14H,4-5,7H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 341.17 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106417109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).