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

C13H16N4O3 — CID 104900008

IUPAC(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H16N4O3/c1-3-8(2)11(14)13-15-12(16-20-13)9-4-6-10(7-5-9)17(18)19/h4-8,11H,3,14H2,1-2H3/t8?,11-/m0/s1
InChIKeyRPMDURIJFVZMJT-LYNSQETBSA-N
MW276.30 g/mol
LogP2.69
Rot. Bonds5

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

(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900008) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900008
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H16N4O3/c1-3-8(2)11(14)13-15-12(16-20-13)9-4-6-10(7-5-9)17(18)19/h4-8,11H,3,14H2,1-2H3/t8?,11-/m0/s1
InChIKeyRPMDURIJFVZMJT-LYNSQETBSA-N
XLogP2.69
TPSA108.08 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 ≤ 52.69
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

(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
2-methyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 62715364
(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 103399514
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
2-methyl-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43627786

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900008) is (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(C)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is RPMDURIJFVZMJT-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-8(2)11(14)13-15-12(16-20-13)9-4-6-10(7-5-9)17(18)19/h4-8,11H,3,14H2,1-2H3/t8?,11-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).