2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine

C16H23N3O — CID 104847420

IUPAC2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
SMILESCC(C)CCc1noc(C(C)C(N)c2ccccc2)n1
InChIInChI=1S/C16H23N3O/c1-11(2)9-10-14-18-16(20-19-14)12(3)15(17)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,17H2,1-3H3
InChIKeyLPBXMTFPANAOBW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.46
Rot. Bonds6

About 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine

2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine (PubChem CID 104847420) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
PubChem CID104847420
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
SMILESCC(C)CCc1noc(C(C)C(N)c2ccccc2)n1
InChIInChI=1S/C16H23N3O/c1-11(2)9-10-14-18-16(20-19-14)12(3)15(17)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,17H2,1-3H3
InChIKeyLPBXMTFPANAOBW-UHFFFAOYSA-N
XLogP3.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884711
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1-phenylpropan-1-amine
CID 104847428
5-(1-amino-1-phenylpropan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116809394
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 116733106
(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899383
(1S)-2-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113310656
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-1-phenylpropan-1-amine;hydrochloride
CID 119948094
(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685815
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
phenyl-(3-propyl-1,2,4-oxadiazol-5-yl)methanol
CID 63850614

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine?
The IUPAC name of 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine (CID 104847420) is 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine.
What is the SMILES notation for 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine?
The canonical SMILES for 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine is CC(C)CCc1noc(C(C)C(N)c2ccccc2)n1.
What is the InChIKey of 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine?
The InChIKey is LPBXMTFPANAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)9-10-14-18-16(20-19-14)12(3)15(17)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,17H2,1-3H3.
What are the key properties of 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine?
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine is sourced from PubChem (CID 104847420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).