1-benzyl-3-chloro-3-(1-chloroethyl)azetidine

C12H15Cl2N — CID 102361732

IUPAC1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
SMILESCC(Cl)C1(Cl)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H15Cl2N/c1-10(13)12(14)8-15(9-12)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyIIYBRJBKSFRVJO-UHFFFAOYSA-N
MW244.17 g/mol
LogP3.11
Rot. Bonds3

About 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine

1-benzyl-3-chloro-3-(1-chloroethyl)azetidine (PubChem CID 102361732) has the molecular formula C12H15Cl2N and a molecular weight of 244.17 g/mol. Its IUPAC name is 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine.

Molecular Properties

Compound Name1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
PubChem CID102361732
Molecular FormulaC12H15Cl2N
Molecular Weight244.17 g/mol
Exact Mass243.06
IUPAC Name1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
SMILESCC(Cl)C1(Cl)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H15Cl2N/c1-10(13)12(14)8-15(9-12)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyIIYBRJBKSFRVJO-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
CID 129179319
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
1-benzyl-3-ethyl-3-(2-phenylethyl)azetidine
CID 172523024
15-benzyl-7-methyl-7,15-diazadispiro[5.1.58.36]hexadecane
CID 12860336
(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
CID 98080696
[1-benzyl-3-(chloromethyl)azetidin-3-yl]methanol
CID 135038184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine?
The IUPAC name of 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine (CID 102361732) is 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine.
What is the SMILES notation for 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine?
The canonical SMILES for 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine is CC(Cl)C1(Cl)CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine?
The InChIKey is IIYBRJBKSFRVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-10(13)12(14)8-15(9-12)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine?
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine has a molecular weight of 244.17 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-3-(1-chloroethyl)azetidine is sourced from PubChem (CID 102361732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).