4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine

C18H36N2O — CID 64862826

IUPAC4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H36N2O/c1-6-20(7-2)12-8-10-14(3)19-16-15-11-9-13-21-17(15)18(16,4)5/h14-17,19H,6-13H2,1-5H3
InChIKeyTXBCYWBTZFWJCH-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.29
Rot. Bonds8

About 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 64862826) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID64862826
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H36N2O/c1-6-20(7-2)12-8-10-14(3)19-16-15-11-9-13-21-17(15)18(16,4)5/h14-17,19H,6-13H2,1-5H3
InChIKeyTXBCYWBTZFWJCH-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 64862826) is 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is TXBCYWBTZFWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-6-20(7-2)12-8-10-14(3)19-16-15-11-9-13-21-17(15)18(16,4)5/h14-17,19H,6-13H2,1-5H3.
What are the key properties of 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 296.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 64862826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).