N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C17H35N3O — CID 102994235

IUPACN'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C17H35N3O/c1-6-20(11-8-10-19(4)5)13-17(18)14-9-7-12-21-15(14)16(17,2)3/h14-15H,6-13,18H2,1-5H3
InChIKeyFUJOEZOVFDDARI-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.79
Rot. Bonds7

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

N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102994235) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102994235
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC NameN'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C17H35N3O/c1-6-20(11-8-10-19(4)5)13-17(18)14-9-7-12-21-15(14)16(17,2)3/h14-15H,6-13,18H2,1-5H3
InChIKeyFUJOEZOVFDDARI-UHFFFAOYSA-N
XLogP1.79
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine 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-[(4,4,4-trifluorobutan-2-ylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 105946209
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
7-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947730
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 N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102994235) is N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)CC1(N)C2CCCOC2C1(C)C.
What is the InChIKey of N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is FUJOEZOVFDDARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-6-20(11-8-10-19(4)5)13-17(18)14-9-7-12-21-15(14)16(17,2)3/h14-15H,6-13,18H2,1-5H3.
What are the key properties of N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 297.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102994235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).