7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C14H28N2O — CID 114947429

IUPAC7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCCCCNCC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H28N2O/c1-4-5-8-16-10-14(15)11-7-6-9-17-12(11)13(14,2)3/h11-12,16H,4-10,15H2,1-3H3
InChIKeyJEXPTKBBVPQETH-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.91
Rot. Bonds5

About 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947429) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947429
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCCCCNCC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C14H28N2O/c1-4-5-8-16-10-14(15)11-7-6-9-17-12(11)13(14,2)3/h11-12,16H,4-10,15H2,1-3H3
InChIKeyJEXPTKBBVPQETH-UHFFFAOYSA-N
XLogP1.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,8-dimethyl-7-[(5,5,5-trifluoropentylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948245
8,8-dimethyl-7-[(2,2,3,3-tetrafluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106294005
6-[(2,2-dicyclopropylethylamino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114948121
7-[[ethyl(propan-2-yl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947232
7,7-dimethyl-6-[[(2-methyloxolan-2-yl)methylamino]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114948187
7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 104985317
8,8-dimethyl-7-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947733
2-N-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189448
7-[[ethyl(2-methylprop-2-enyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947199
7-[(2-ethylazepan-1-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948331
8,8-dimethyl-7-(1,4-oxazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947899
7-amino-N-(2-ethylsulfonylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 102611573

Frequently Asked Questions

What is the IUPAC name of 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947429) is 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CCCCNCC1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is JEXPTKBBVPQETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-4-5-8-16-10-14(15)11-7-6-9-17-12(11)13(14,2)3/h11-12,16H,4-10,15H2,1-3H3.
What are the key properties of 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 240.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).