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

C14H18N4O3 — CID 63064891

IUPAC2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CNCC(C)C)n1
InChIInChI=1S/C14H18N4O3/c1-9(2)7-15-8-13-16-14(17-21-13)12-6-11(18(19)20)5-4-10(12)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyRABMOKKRRUCHEJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.70
Rot. Bonds6

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

2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 63064891) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID63064891
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CNCC(C)C)n1
InChIInChI=1S/C14H18N4O3/c1-9(2)7-15-8-13-16-14(17-21-13)12-6-11(18(19)20)5-4-10(12)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyRABMOKKRRUCHEJ-UHFFFAOYSA-N
XLogP2.70
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.70
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-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 63064891) is 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is Cc1ccc([N+](=O)[O-])cc1-c1noc(CNCC(C)C)n1.
What is the InChIKey of 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is RABMOKKRRUCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)7-15-8-13-16-14(17-21-13)12-6-11(18(19)20)5-4-10(12)3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63064891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).