[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane

C15H38N3O+ — CID 170703401

IUPAC[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane
SMILESCC.CCC(C)(C)CCOC(C)(C)CCN[NH2+]NC
InChIInChI=1S/C13H31N3O.C2H6/c1-7-12(2,3)9-11-17-13(4,5)8-10-15-16-14-6;1-2/h14-16H,7-11H2,1-6H3;1-2H3/p+1
InChIKeyKVTSJKFSQBXJTO-UHFFFAOYSA-O
MW276.49 g/mol
LogP2.23
Rot. Bonds10

About [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane

[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane (PubChem CID 170703401) has the molecular formula C15H38N3O+ and a molecular weight of 276.49 g/mol. Its IUPAC name is [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane.

Molecular Properties

Compound Name[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane
PubChem CID170703401
Molecular FormulaC15H38N3O+
Molecular Weight276.49 g/mol
Exact Mass276.30
IUPAC Name[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane
SMILESCC.CCC(C)(C)CCOC(C)(C)CCN[NH2+]NC
InChIInChI=1S/C13H31N3O.C2H6/c1-7-12(2,3)9-11-17-13(4,5)8-10-15-16-14-6;1-2/h14-16H,7-11H2,1-6H3;1-2H3/p+1
InChIKeyKVTSJKFSQBXJTO-UHFFFAOYSA-O
XLogP2.23
TPSA49.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane?
The IUPAC name of [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane (CID 170703401) is [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane.
What is the SMILES notation for [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane?
The canonical SMILES for [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane is CC.CCC(C)(C)CCOC(C)(C)CCN[NH2+]NC.
What is the InChIKey of [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane?
The InChIKey is KVTSJKFSQBXJTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H31N3O.C2H6/c1-7-12(2,3)9-11-17-13(4,5)8-10-15-16-14-6;1-2/h14-16H,7-11H2,1-6H3;1-2H3/p+1.
What are the key properties of [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane?
[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane has a molecular weight of 276.49 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-(methylamino)azanium;ethane is sourced from PubChem (CID 170703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).