3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride

C12H16ClN3O — CID 120835072

IUPAC3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(-c2ccccc2)no1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(9(2)13)12-14-11(15-16-12)10-6-4-3-5-7-10;/h3-9H,13H2,1-2H3;1H
InChIKeyPWEMDQRXCICPIU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride

3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride (PubChem CID 120835072) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
PubChem CID120835072
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(-c2ccccc2)no1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(9(2)13)12-14-11(15-16-12)10-6-4-3-5-7-10;/h3-9H,13H2,1-2H3;1H
InChIKeyPWEMDQRXCICPIU-UHFFFAOYSA-N
XLogP2.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
2-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 81077940
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63352229
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
(1S)-N,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 59361184
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 63345406

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride?
The IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride (CID 120835072) is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride.
What is the SMILES notation for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride?
The canonical SMILES for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride is CC(N)C(C)c1nc(-c2ccccc2)no1.Cl.
What is the InChIKey of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride?
The InChIKey is PWEMDQRXCICPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-8(9(2)13)12-14-11(15-16-12)10-6-4-3-5-7-10;/h3-9H,13H2,1-2H3;1H.
What are the key properties of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride?
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride is sourced from PubChem (CID 120835072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).