8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C16H31N3O — CID 114947205

IUPAC8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN1CCCN(CC2(N)C3CCCOC3C2(C)C)CC1
InChIInChI=1S/C16H31N3O/c1-15(2)14-13(6-4-11-20-14)16(15,17)12-19-8-5-7-18(3)9-10-19/h13-14H,4-12,17H2,1-3H3
InChIKeyXIHVONZTGZPXRA-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.16
Rot. Bonds2

About 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947205) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947205
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN1CCCN(CC2(N)C3CCCOC3C2(C)C)CC1
InChIInChI=1S/C16H31N3O/c1-15(2)14-13(6-4-11-20-14)16(15,17)12-19-8-5-7-18(3)9-10-19/h13-14H,4-12,17H2,1-3H3
InChIKeyXIHVONZTGZPXRA-UHFFFAOYSA-N
XLogP1.16
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947205) is 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CN1CCCN(CC2(N)C3CCCOC3C2(C)C)CC1.
What is the InChIKey of 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is XIHVONZTGZPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-15(2)14-13(6-4-11-20-14)16(15,17)12-19-8-5-7-18(3)9-10-19/h13-14H,4-12,17H2,1-3H3.
What are the key properties of 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 281.44 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).