[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine

C13H16N4O4 — CID 61495645

IUPAC[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
SMILESCCCc1nc(COc2ccc([N+](=O)[O-])cc2CN)no1
InChIInChI=1S/C13H16N4O4/c1-2-3-13-15-12(16-21-13)8-20-11-5-4-10(17(18)19)6-9(11)7-14/h4-6H,2-3,7-8,14H2,1H3
InChIKeyPOOAFSZZHGKXPH-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.97
Rot. Bonds7

About [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine

[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine (PubChem CID 61495645) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
PubChem CID61495645
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
SMILESCCCc1nc(COc2ccc([N+](=O)[O-])cc2CN)no1
InChIInChI=1S/C13H16N4O4/c1-2-3-13-15-12(16-21-13)8-20-11-5-4-10(17(18)19)6-9(11)7-14/h4-6H,2-3,7-8,14H2,1H3
InChIKeyPOOAFSZZHGKXPH-UHFFFAOYSA-N
XLogP1.97
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[5-chloro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495157
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
3-bromo-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82912805
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-methylphenyl]methanamine
CID 63322856
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
3-chloro-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911293
[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
CID 60888826
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The IUPAC name of [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine (CID 61495645) is [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine is CCCc1nc(COc2ccc([N+](=O)[O-])cc2CN)no1.
What is the InChIKey of [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The InChIKey is POOAFSZZHGKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-3-13-15-12(16-21-13)8-20-11-5-4-10(17(18)19)6-9(11)7-14/h4-6H,2-3,7-8,14H2,1H3.
What are the key properties of [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine?
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine has a molecular weight of 292.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 61495645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).