1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C15H21N3O2 — CID 61264013

IUPAC1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOc1ccccc1Cc1noc(C(N)CC(C)C)n1
InChIInChI=1S/C15H21N3O2/c1-10(2)8-12(16)15-17-14(18-20-15)9-11-6-4-5-7-13(11)19-3/h4-7,10,12H,8-9,16H2,1-3H3
InChIKeyBSKKSMKHVCCKFK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 61264013) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID61264013
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOc1ccccc1Cc1noc(C(N)CC(C)C)n1
InChIInChI=1S/C15H21N3O2/c1-10(2)8-12(16)15-17-14(18-20-15)9-11-6-4-5-7-13(11)19-3/h4-7,10,12H,8-9,16H2,1-3H3
InChIKeyBSKKSMKHVCCKFK-UHFFFAOYSA-N
XLogP2.71
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 61264013) is 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is COc1ccccc1Cc1noc(C(N)CC(C)C)n1.
What is the InChIKey of 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is BSKKSMKHVCCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)8-12(16)15-17-14(18-20-15)9-11-6-4-5-7-13(11)19-3/h4-7,10,12H,8-9,16H2,1-3H3.
What are the key properties of 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 61264013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).