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

C14H18N4O3 — CID 104900059

IUPAC(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H18N4O3/c1-4-8(2)12(15)14-16-13(17-21-14)11-7-10(18(19)20)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3/t8-,12-/m0/s1
InChIKeyKUAIOINEMFASOR-UFBFGSQYSA-N
MW290.32 g/mol
LogP3.00
Rot. Bonds5

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

(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900059) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900059
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H18N4O3/c1-4-8(2)12(15)14-16-13(17-21-14)11-7-10(18(19)20)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3/t8-,12-/m0/s1
InChIKeyKUAIOINEMFASOR-UFBFGSQYSA-N
XLogP3.00
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900059) is (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC[C@H](C)[C@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1.
What is the InChIKey of (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is KUAIOINEMFASOR-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-8(2)12(15)14-16-13(17-21-14)11-7-10(18(19)20)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3/t8-,12-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).