3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine

C13H28N2O — CID 82754797

IUPAC3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine
SMILESCCCNCC(C)C(C)N(C)C1CCOC1
InChIInChI=1S/C13H28N2O/c1-5-7-14-9-11(2)12(3)15(4)13-6-8-16-10-13/h11-14H,5-10H2,1-4H3
InChIKeyHQIGFVQGXLXZFF-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds7

About 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine

3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine (PubChem CID 82754797) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine
PubChem CID82754797
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine
SMILESCCCNCC(C)C(C)N(C)C1CCOC1
InChIInChI=1S/C13H28N2O/c1-5-7-14-9-11(2)12(3)15(4)13-6-8-16-10-13/h11-14H,5-10H2,1-4H3
InChIKeyHQIGFVQGXLXZFF-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,2-trimethyl-3-N-(oxan-4-yl)butane-1,3-diamine
CID 79409675
1-N,2-N-dimethyl-2-N-(oxolan-3-yl)propane-1,2-diamine
CID 82753910
2-N-methyl-2-N-(oxan-4-yl)-1-N-propylpentane-1,2-diamine
CID 83054828
1-N-cyclopropyl-2-N-methyl-2-N-(oxolan-3-yl)propane-1,2-diamine
CID 82754795
3-N-cyclopropyl-1-N-ethyl-3-N,2-dimethylbutane-1,3-diamine
CID 81011652
2-N-methyl-2-N-(oxolan-3-yl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 82753840
2-[methyl(oxolan-3-yl)amino]propan-1-ol
CID 115773290
3-N-methyl-3-N-(oxolan-3-yl)butane-1,3-diamine
CID 63556588
4-[methyl(oxolan-3-yl)amino]pentan-2-ol
CID 82748967
3-N-(cyclopentylmethyl)-3-N,2-dimethyl-1-N-propylbutane-1,3-diamine
CID 79408443
1-(ethylamino)-3-[methyl(oxolan-3-yl)amino]propan-2-ol
CID 82734279
2-N-cycloheptyl-2-N-methyl-1-N-propylpropane-1,2-diamine
CID 62433683

Frequently Asked Questions

What is the IUPAC name of 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine?
The IUPAC name of 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine (CID 82754797) is 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine?
The canonical SMILES for 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine is CCCNCC(C)C(C)N(C)C1CCOC1.
What is the InChIKey of 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine?
The InChIKey is HQIGFVQGXLXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-7-14-9-11(2)12(3)15(4)13-6-8-16-10-13/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine?
3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,2-dimethyl-3-N-(oxolan-3-yl)-1-N-propylbutane-1,3-diamine is sourced from PubChem (CID 82754797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).