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

C13H25N3O — CID 104916154

IUPAC(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
SMILESCCCCc1noc(C[C@@H](CN)CC(C)C)n1
InChIInChI=1S/C13H25N3O/c1-4-5-6-12-15-13(17-16-12)8-11(9-14)7-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeyCMLHUPOCPTWWRA-NSHDSACASA-N
MW239.36 g/mol
LogP2.58
Rot. Bonds8

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

(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine (PubChem CID 104916154) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
PubChem CID104916154
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
SMILESCCCCc1noc(C[C@@H](CN)CC(C)C)n1
InChIInChI=1S/C13H25N3O/c1-4-5-6-12-15-13(17-16-12)8-11(9-14)7-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeyCMLHUPOCPTWWRA-NSHDSACASA-N
XLogP2.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine?
The IUPAC name of (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine (CID 104916154) is (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine is CCCCc1noc(C[C@@H](CN)CC(C)C)n1.
What is the InChIKey of (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine?
The InChIKey is CMLHUPOCPTWWRA-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-5-6-12-15-13(17-16-12)8-11(9-14)7-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine?
(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 104916154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).