(3-chloro-2-methylpropyl)-dimethylazanium chloride

C6H15Cl2N — CID 134068071

IUPAC(3-chloro-2-methylpropyl)-dimethylazanium chloride
SMILESCC(CCl)C[NH+](C)C.[Cl-]
InChIInChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
InChIKeySOMIBONUMGNAEP-UHFFFAOYSA-N
MW172.10 g/mol
LogP-2.99
Rot. Bonds3

About (3-chloro-2-methylpropyl)-dimethylazanium chloride

(3-chloro-2-methylpropyl)-dimethylazanium chloride (PubChem CID 134068071) has the molecular formula C6H15Cl2N and a molecular weight of 172.10 g/mol. Its IUPAC name is (3-chloro-2-methylpropyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(3-chloro-2-methylpropyl)-dimethylazanium chloride
PubChem CID134068071
Molecular FormulaC6H15Cl2N
Molecular Weight172.10 g/mol
Exact Mass171.06
IUPAC Name(3-chloro-2-methylpropyl)-dimethylazanium chloride
SMILESCC(CCl)C[NH+](C)C.[Cl-]
InChIInChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
InChIKeySOMIBONUMGNAEP-UHFFFAOYSA-N
XLogP-2.99
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-2.99
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-2-methylpropyl)-dimethylazanium chloride?
The IUPAC name of (3-chloro-2-methylpropyl)-dimethylazanium chloride (CID 134068071) is (3-chloro-2-methylpropyl)-dimethylazanium chloride.
What is the SMILES notation for (3-chloro-2-methylpropyl)-dimethylazanium chloride?
The canonical SMILES for (3-chloro-2-methylpropyl)-dimethylazanium chloride is CC(CCl)C[NH+](C)C.[Cl-].
What is the InChIKey of (3-chloro-2-methylpropyl)-dimethylazanium chloride?
The InChIKey is SOMIBONUMGNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H.
What are the key properties of (3-chloro-2-methylpropyl)-dimethylazanium chloride?
(3-chloro-2-methylpropyl)-dimethylazanium chloride has a molecular weight of 172.10 g/mol, XLogP of -2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylpropyl)-dimethylazanium chloride is sourced from PubChem (CID 134068071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).