2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane

C35H81N3O — CID 166488203

IUPAC2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane
SMILESCC.CC(C)(CCN)CNC1CCOCC1.CCC.CCCCCC(C)(C)C.CCCCCCCCN(C)C
InChIInChI=1S/C11H24N2O.C10H23N.C9H20.C3H8.C2H6/c1-11(2,5-6-12)9-13-10-3-7-14-8-4-10;1-4-5-6-7-8-9-10-11(2)3;1-5-6-7-8-9(2,3)4;1-3-2;1-2/h10,13H,3-9,12H2,1-2H3;4-10H2,1-3H3;5-8H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyMNUZKHSZYPQJTI-UHFFFAOYSA-N
MW560.05 g/mol
LogP10.09
Rot. Bonds15

About 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane

2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane (PubChem CID 166488203) has the molecular formula C35H81N3O and a molecular weight of 560.05 g/mol. Its IUPAC name is 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane.

Molecular Properties

Compound Name2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane
PubChem CID166488203
Molecular FormulaC35H81N3O
Molecular Weight560.05 g/mol
Exact Mass559.64
IUPAC Name2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane
SMILESCC.CC(C)(CCN)CNC1CCOCC1.CCC.CCCCCC(C)(C)C.CCCCCCCCN(C)C
InChIInChI=1S/C11H24N2O.C10H23N.C9H20.C3H8.C2H6/c1-11(2,5-6-12)9-13-10-3-7-14-8-4-10;1-4-5-6-7-8-9-10-11(2)3;1-5-6-7-8-9(2,3)4;1-3-2;1-2/h10,13H,3-9,12H2,1-2H3;4-10H2,1-3H3;5-8H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyMNUZKHSZYPQJTI-UHFFFAOYSA-N
XLogP10.09
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane?
The IUPAC name of 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane (CID 166488203) is 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane.
What is the SMILES notation for 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane?
The canonical SMILES for 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane is CC.CC(C)(CCN)CNC1CCOCC1.CCC.CCCCCC(C)(C)C.CCCCCCCCN(C)C.
What is the InChIKey of 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane?
The InChIKey is MNUZKHSZYPQJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O.C10H23N.C9H20.C3H8.C2H6/c1-11(2,5-6-12)9-13-10-3-7-14-8-4-10;1-4-5-6-7-8-9-10-11(2)3;1-5-6-7-8-9(2,3)4;1-3-2;1-2/h10,13H,3-9,12H2,1-2H3;4-10H2,1-3H3;5-8H2,1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane?
2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane has a molecular weight of 560.05 g/mol, XLogP of 10.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptane;N,N-dimethyloctan-1-amine;2,2-dimethyl-N-(oxan-4-yl)butane-1,4-diamine;ethane;propane is sourced from PubChem (CID 166488203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).