2-chloroethyl(cyclohexylmethyl)azanium chloride

C9H19Cl2N — CID 18316318

IUPAC2-chloroethyl(cyclohexylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCC1.[Cl-]
InChIInChI=1S/C9H18ClN.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h9,11H,1-8H2;1H
InChIKeyZXUWUZDNOUQYLZ-UHFFFAOYSA-N
MW212.16 g/mol
LogP-1.63
Rot. Bonds4

About 2-chloroethyl(cyclohexylmethyl)azanium chloride

2-chloroethyl(cyclohexylmethyl)azanium chloride (PubChem CID 18316318) has the molecular formula C9H19Cl2N and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-chloroethyl(cyclohexylmethyl)azanium chloride.

Molecular Properties

Compound Name2-chloroethyl(cyclohexylmethyl)azanium chloride
PubChem CID18316318
Molecular FormulaC9H19Cl2N
Molecular Weight212.16 g/mol
Exact Mass211.09
IUPAC Name2-chloroethyl(cyclohexylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCC1.[Cl-]
InChIInChI=1S/C9H18ClN.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h9,11H,1-8H2;1H
InChIKeyZXUWUZDNOUQYLZ-UHFFFAOYSA-N
XLogP-1.63
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(cyclohexylmethyl)azanium chloride?
The IUPAC name of 2-chloroethyl(cyclohexylmethyl)azanium chloride (CID 18316318) is 2-chloroethyl(cyclohexylmethyl)azanium chloride.
What is the SMILES notation for 2-chloroethyl(cyclohexylmethyl)azanium chloride?
The canonical SMILES for 2-chloroethyl(cyclohexylmethyl)azanium chloride is ClCC[NH2+]CC1CCCCC1.[Cl-].
What is the InChIKey of 2-chloroethyl(cyclohexylmethyl)azanium chloride?
The InChIKey is ZXUWUZDNOUQYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h9,11H,1-8H2;1H.
What are the key properties of 2-chloroethyl(cyclohexylmethyl)azanium chloride?
2-chloroethyl(cyclohexylmethyl)azanium chloride has a molecular weight of 212.16 g/mol, XLogP of -1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(cyclohexylmethyl)azanium chloride is sourced from PubChem (CID 18316318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).