1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium

C8H17N2O+ — CID 58079206

IUPAC1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium
SMILESC/C(N)=[NH+]\CC(=O)C(C)(C)C
InChIInChI=1S/C8H16N2O/c1-6(9)10-5-7(11)8(2,3)4/h5H2,1-4H3,(H2,9,10)/p+1
InChIKeyBRUIYYMNJAWMBC-UHFFFAOYSA-O
MW157.24 g/mol
LogP-0.94
Rot. Bonds2

About 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium

1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium (PubChem CID 58079206) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium.

Molecular Properties

Compound Name1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium
PubChem CID58079206
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium
SMILESC/C(N)=[NH+]\CC(=O)C(C)(C)C
InChIInChI=1S/C8H16N2O/c1-6(9)10-5-7(11)8(2,3)4/h5H2,1-4H3,(H2,9,10)/p+1
InChIKeyBRUIYYMNJAWMBC-UHFFFAOYSA-O
XLogP-0.94
TPSA57.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium?
The IUPAC name of 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium (CID 58079206) is 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium.
What is the SMILES notation for 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium?
The canonical SMILES for 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium is C/C(N)=[NH+]\CC(=O)C(C)(C)C.
What is the InChIKey of 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium?
The InChIKey is BRUIYYMNJAWMBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O/c1-6(9)10-5-7(11)8(2,3)4/h5H2,1-4H3,(H2,9,10)/p+1.
What are the key properties of 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium?
1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium has a molecular weight of 157.24 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-(3,3-dimethyl-2-oxobutyl)azanium is sourced from PubChem (CID 58079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).