1-benzyl-3-chloro-3-ethylazetidine

C12H16ClN — CID 135395939

IUPAC1-benzyl-3-chloro-3-ethylazetidine
SMILESCCC1(Cl)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H16ClN/c1-2-12(13)9-14(10-12)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyZXEMPVQQGLXWJN-UHFFFAOYSA-N
MW209.72 g/mol
LogP2.89
Rot. Bonds3

About 1-benzyl-3-chloro-3-ethylazetidine

1-benzyl-3-chloro-3-ethylazetidine (PubChem CID 135395939) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1-benzyl-3-chloro-3-ethylazetidine.

Molecular Properties

Compound Name1-benzyl-3-chloro-3-ethylazetidine
PubChem CID135395939
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1-benzyl-3-chloro-3-ethylazetidine
SMILESCCC1(Cl)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H16ClN/c1-2-12(13)9-14(10-12)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyZXEMPVQQGLXWJN-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.89
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-ethyl-3-(2-phenylethyl)azetidine
CID 172523024
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732
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-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 639290
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-4-ethyl-4-methylpyrrolidin-3-one
CID 71175395
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-3-ethylazetidine?
The IUPAC name of 1-benzyl-3-chloro-3-ethylazetidine (CID 135395939) is 1-benzyl-3-chloro-3-ethylazetidine.
What is the SMILES notation for 1-benzyl-3-chloro-3-ethylazetidine?
The canonical SMILES for 1-benzyl-3-chloro-3-ethylazetidine is CCC1(Cl)CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-chloro-3-ethylazetidine?
The InChIKey is ZXEMPVQQGLXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-2-12(13)9-14(10-12)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 1-benzyl-3-chloro-3-ethylazetidine?
1-benzyl-3-chloro-3-ethylazetidine has a molecular weight of 209.72 g/mol, XLogP of 2.89, 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-ethylazetidine is sourced from PubChem (CID 135395939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).