1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine

C18H36N2O — CID 64862639

IUPAC1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCC(CC)C(CNC1C2CCCOC2C1(C)C)N(C)C
InChIInChI=1S/C18H36N2O/c1-7-13(8-2)15(20(5)6)12-19-16-14-10-9-11-21-17(14)18(16,3)4/h13-17,19H,7-12H2,1-6H3
InChIKeyBMWUOVMHMPWAEV-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.15
Rot. Bonds7

About 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine

1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine (PubChem CID 64862639) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
PubChem CID64862639
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCC(CC)C(CNC1C2CCCOC2C1(C)C)N(C)C
InChIInChI=1S/C18H36N2O/c1-7-13(8-2)15(20(5)6)12-19-16-14-10-9-11-21-17(14)18(16,3)4/h13-17,19H,7-12H2,1-6H3
InChIKeyBMWUOVMHMPWAEV-UHFFFAOYSA-N
XLogP3.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine?
The IUPAC name of 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine (CID 64862639) is 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine?
The canonical SMILES for 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine is CCC(CC)C(CNC1C2CCCOC2C1(C)C)N(C)C.
What is the InChIKey of 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine?
The InChIKey is BMWUOVMHMPWAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-7-13(8-2)15(20(5)6)12-19-16-14-10-9-11-21-17(14)18(16,3)4/h13-17,19H,7-12H2,1-6H3.
What are the key properties of 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine?
1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine has a molecular weight of 296.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine is sourced from PubChem (CID 64862639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).