N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride

C8H16ClN3O — CID 155822155

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1nc(C)no1.Cl
InChIInChI=1S/C8H15N3O.ClH/c1-3-4-5-9-6-8-10-7(2)11-12-8;/h9H,3-6H2,1-2H3;1H
InChIKeyGCRCSWNSGFRFAS-UHFFFAOYSA-N
MW205.69 g/mol
LogP1.69
Rot. Bonds5

About N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride (PubChem CID 155822155) has the molecular formula C8H16ClN3O and a molecular weight of 205.69 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride
PubChem CID155822155
Molecular FormulaC8H16ClN3O
Molecular Weight205.69 g/mol
Exact Mass205.10
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1nc(C)no1.Cl
InChIInChI=1S/C8H15N3O.ClH/c1-3-4-5-9-6-8-10-7(2)11-12-8;/h9H,3-6H2,1-2H3;1H
InChIKeyGCRCSWNSGFRFAS-UHFFFAOYSA-N
XLogP1.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride (CID 155822155) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride is CCCCNCc1nc(C)no1.Cl.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride?
The InChIKey is GCRCSWNSGFRFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.ClH/c1-3-4-5-9-6-8-10-7(2)11-12-8;/h9H,3-6H2,1-2H3;1H.
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride has a molecular weight of 205.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 155822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).