3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride

C13H27Cl2N — CID 21449995

IUPAC3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride
SMILESCCCCC1(CCCC)CN(CCCl)C1.Cl
InChIInChI=1S/C13H26ClN.ClH/c1-3-5-7-13(8-6-4-2)11-15(12-13)10-9-14;/h3-12H2,1-2H3;1H
InChIKeyLJOYPRRAMPTNOH-UHFFFAOYSA-N
MW268.27 g/mol
LogP4.33
Rot. Bonds8

About 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride

3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride (PubChem CID 21449995) has the molecular formula C13H27Cl2N and a molecular weight of 268.27 g/mol. Its IUPAC name is 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride.

Molecular Properties

Compound Name3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride
PubChem CID21449995
Molecular FormulaC13H27Cl2N
Molecular Weight268.27 g/mol
Exact Mass267.15
IUPAC Name3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride
SMILESCCCCC1(CCCC)CN(CCCl)C1.Cl
InChIInChI=1S/C13H26ClN.ClH/c1-3-5-7-13(8-6-4-2)11-15(12-13)10-9-14;/h3-12H2,1-2H3;1H
InChIKeyLJOYPRRAMPTNOH-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride?
The IUPAC name of 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride (CID 21449995) is 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride.
What is the SMILES notation for 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride?
The canonical SMILES for 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride is CCCCC1(CCCC)CN(CCCl)C1.Cl.
What is the InChIKey of 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride?
The InChIKey is LJOYPRRAMPTNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN.ClH/c1-3-5-7-13(8-6-4-2)11-15(12-13)10-9-14;/h3-12H2,1-2H3;1H.
What are the key properties of 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride?
3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride has a molecular weight of 268.27 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-1-(2-chloroethyl)azetidine;hydrochloride is sourced from PubChem (CID 21449995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).