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

C12H14N4O3 — CID 54903276

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCc1noc(CNC(C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-8(13-7-12-14-9(2)15-19-12)10-4-3-5-11(6-10)16(17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyZZXCUNBVLSPGEB-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.14
Rot. Bonds5

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

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 54903276) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID54903276
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCc1noc(CNC(C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-8(13-7-12-14-9(2)15-19-12)10-4-3-5-11(6-10)16(17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyZZXCUNBVLSPGEB-UHFFFAOYSA-N
XLogP2.14
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(difluoromethoxy)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014859
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
6-methyl-2-[[1-(3-nitrophenyl)ethylamino]methyl]pyridin-3-ol
CID 78928473
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine (CID 54903276) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine is Cc1noc(CNC(C)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is ZZXCUNBVLSPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(13-7-12-14-9(2)15-19-12)10-4-3-5-11(6-10)16(17)18/h3-6,8,13H,7H2,1-2H3.
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 262.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 54903276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).