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

C11H20N4O — CID 86775555

IUPACN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)C2CCCNCC2)no1
InChIInChI=1S/C11H20N4O/c1-9-13-11(14-16-9)8-15(2)10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3
InChIKeyLJBHBYHZOGFPKB-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.95
Rot. Bonds3

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

N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (PubChem CID 86775555) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
PubChem CID86775555
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)C2CCCNCC2)no1
InChIInChI=1S/C11H20N4O/c1-9-13-11(14-16-9)8-15(2)10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3
InChIKeyLJBHBYHZOGFPKB-UHFFFAOYSA-N
XLogP0.95
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (CID 86775555) is N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is Cc1nc(CN(C)C2CCCNCC2)no1.
What is the InChIKey of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The InChIKey is LJBHBYHZOGFPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-9-13-11(14-16-9)8-15(2)10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3.
What are the key properties of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine has a molecular weight of 224.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 86775555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).