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

C13H16N4O3 — CID 62137041

IUPACN-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1cccc(-c2nnc(CNC(C)C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)10-6-4-5-9(3)12(10)17(18)19/h4-6,8,14H,7H2,1-3H3
InChIKeySXPOCDIZJKXPLH-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.45
Rot. Bonds5

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

N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 62137041) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID62137041
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1cccc(-c2nnc(CNC(C)C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)10-6-4-5-9(3)12(10)17(18)19/h4-6,8,14H,7H2,1-3H3
InChIKeySXPOCDIZJKXPLH-UHFFFAOYSA-N
XLogP2.45
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.45
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

N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138133
N-[[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62661463
N-[2-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-2-amine
CID 65183124
N-[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 55044443
3-[5-(2-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 81477223
N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179157
[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65180077
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138508
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
CID 16959909
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138872
N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62278238

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 62137041) is N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is Cc1cccc(-c2nnc(CNC(C)C)o2)c1[N+](=O)[O-].
What is the InChIKey of N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is SXPOCDIZJKXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)10-6-4-5-9(3)12(10)17(18)19/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62137041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).