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

C17H35N3O — CID 103189448

IUPAC2-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
SMILESCCN(CC1(N)C2CCCOC2C1(C)C)C(C)CN(C)C
InChIInChI=1S/C17H35N3O/c1-7-20(13(2)11-19(5)6)12-17(18)14-9-8-10-21-15(14)16(17,3)4/h13-15H,7-12,18H2,1-6H3
InChIKeyCTLQJLOMHKIESO-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.79
Rot. Bonds6

About 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

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 (PubChem CID 103189448) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID103189448
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name2-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
SMILESCCN(CC1(N)C2CCCOC2C1(C)C)C(C)CN(C)C
InChIInChI=1S/C17H35N3O/c1-7-20(13(2)11-19(5)6)12-17(18)14-9-8-10-21-15(14)16(17,3)4/h13-15H,7-12,18H2,1-6H3
InChIKeyCTLQJLOMHKIESO-UHFFFAOYSA-N
XLogP1.79
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

7-[[ethyl(propan-2-yl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947232
7-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947719
8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948308
7-[[ethyl(2-methylprop-2-enyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947199
6-(diethylaminomethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114947080
8,8-dimethyl-7-[[methyl(oxolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948287
7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947818
8,8-dimethyl-7-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947733
7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 104985317
7-(butylaminomethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947429
6-[[cyclopentylmethyl(methyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114947992
7-[(2-ethylazepan-1-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC1(N)C2CCCOC2C1(C)C)C(C)CN(C)C.
What is the InChIKey of 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?
The InChIKey is CTLQJLOMHKIESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-7-20(13(2)11-19(5)6)12-17(18)14-9-8-10-21-15(14)16(17,3)4/h13-15H,7-12,18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 297.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 103189448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).