[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride

C13H29ClN2 — CID 87521444

IUPAC[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride
SMILESCC(C)NC(C(C)C)=[N+](C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H28N2.ClH/c1-9(2)13(14-10(3)4)15(11(5)6)12(7)8;/h9-12H,1-8H3;1H
InChIKeyLJVTURHIMUHGIM-UHFFFAOYSA-N
MW248.84 g/mol
LogP-0.13
Rot. Bonds4

About [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride

[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride (PubChem CID 87521444) has the molecular formula C13H29ClN2 and a molecular weight of 248.84 g/mol. Its IUPAC name is [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride.

Molecular Properties

Compound Name[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride
PubChem CID87521444
Molecular FormulaC13H29ClN2
Molecular Weight248.84 g/mol
Exact Mass248.20
IUPAC Name[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride
SMILESCC(C)NC(C(C)C)=[N+](C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H28N2.ClH/c1-9(2)13(14-10(3)4)15(11(5)6)12(7)8;/h9-12H,1-8H3;1H
InChIKeyLJVTURHIMUHGIM-UHFFFAOYSA-N
XLogP-0.13
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.84
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride?
The IUPAC name of [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride (CID 87521444) is [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride.
What is the SMILES notation for [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride?
The canonical SMILES for [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride is CC(C)NC(C(C)C)=[N+](C(C)C)C(C)C.[Cl-].
What is the InChIKey of [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride?
The InChIKey is LJVTURHIMUHGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.ClH/c1-9(2)13(14-10(3)4)15(11(5)6)12(7)8;/h9-12H,1-8H3;1H.
What are the key properties of [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride?
[2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride has a molecular weight of 248.84 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(propan-2-ylamino)propylidene]-di(propan-2-yl)azanium chloride is sourced from PubChem (CID 87521444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).