(3-chloro-3-methylbutyl)azanium chloride

C5H13Cl2N — CID 10986508

IUPAC(3-chloro-3-methylbutyl)azanium chloride
SMILESCC(C)(Cl)CC[NH3+].[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-5(2,6)3-4-7;/h3-4,7H2,1-2H3;1H
InChIKeyZVHDZAYGLCHNBY-UHFFFAOYSA-N
MW158.07 g/mol
LogP-2.36
Rot. Bonds2

About (3-chloro-3-methylbutyl)azanium chloride

(3-chloro-3-methylbutyl)azanium chloride (PubChem CID 10986508) has the molecular formula C5H13Cl2N and a molecular weight of 158.07 g/mol. Its IUPAC name is (3-chloro-3-methylbutyl)azanium chloride.

Molecular Properties

Compound Name(3-chloro-3-methylbutyl)azanium chloride
PubChem CID10986508
Molecular FormulaC5H13Cl2N
Molecular Weight158.07 g/mol
Exact Mass157.04
IUPAC Name(3-chloro-3-methylbutyl)azanium chloride
SMILESCC(C)(Cl)CC[NH3+].[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-5(2,6)3-4-7;/h3-4,7H2,1-2H3;1H
InChIKeyZVHDZAYGLCHNBY-UHFFFAOYSA-N
XLogP-2.36
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-3-methylbutyl)azanium chloride?
The IUPAC name of (3-chloro-3-methylbutyl)azanium chloride (CID 10986508) is (3-chloro-3-methylbutyl)azanium chloride.
What is the SMILES notation for (3-chloro-3-methylbutyl)azanium chloride?
The canonical SMILES for (3-chloro-3-methylbutyl)azanium chloride is CC(C)(Cl)CC[NH3+].[Cl-].
What is the InChIKey of (3-chloro-3-methylbutyl)azanium chloride?
The InChIKey is ZVHDZAYGLCHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.ClH/c1-5(2,6)3-4-7;/h3-4,7H2,1-2H3;1H.
What are the key properties of (3-chloro-3-methylbutyl)azanium chloride?
(3-chloro-3-methylbutyl)azanium chloride has a molecular weight of 158.07 g/mol, XLogP of -2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-3-methylbutyl)azanium chloride is sourced from PubChem (CID 10986508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).