8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C18H36N2O — CID 102913395

IUPAC8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC(C)C(CNCC1(N)C2CCCOC2C1(C)C)C(C)C
InChIInChI=1S/C18H36N2O/c1-12(2)14(13(3)4)10-20-11-18(19)15-8-7-9-21-16(15)17(18,5)6/h12-16,20H,7-11,19H2,1-6H3
InChIKeyDFRRWNQJMYXQIF-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.04
Rot. Bonds6

About 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 102913395) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID102913395
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC(C)C(CNCC1(N)C2CCCOC2C1(C)C)C(C)C
InChIInChI=1S/C18H36N2O/c1-12(2)14(13(3)4)10-20-11-18(19)15-8-7-9-21-16(15)17(18,5)6/h12-16,20H,7-11,19H2,1-6H3
InChIKeyDFRRWNQJMYXQIF-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

8,8-Dimethyl-7-[(4,4,4-trifluorobutan-2-ylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 105946209
8,8-Dimethyl-7-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106219148
8,8-Dimethyl-7-[(2,2,3,3-tetrafluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106294005
8,8-Dimethyl-7-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947344
8,8-Dimethyl-7-[(2,2,2-trifluoroethylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947441
7-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947717
8,8-Dimethyl-7-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947733
8,8-Dimethyl-7-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947735
8,8-Dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947956
8,8-Dimethyl-7-[[methyl(3,3,3-trifluoropropyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948111
7-[(2,2-Difluoroethylamino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948238
8,8-Dimethyl-7-[(4,4,4-trifluorobutylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948242

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 102913395) is 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC(C)C(CNCC1(N)C2CCCOC2C1(C)C)C(C)C.
What is the InChIKey of 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is DFRRWNQJMYXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-12(2)14(13(3)4)10-20-11-18(19)15-8-7-9-21-16(15)17(18,5)6/h12-16,20H,7-11,19H2,1-6H3.
What are the key properties of 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 296.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 102913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).