1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine

C12H22ClN — CID 175475126

IUPAC1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine
SMILESC=C(CCl)CC1(C)CCN1C(C)(C)C
InChIInChI=1S/C12H22ClN/c1-10(9-13)8-12(5)6-7-14(12)11(2,3)4/h1,6-9H2,2-5H3
InChIKeyILZAITHBJLLLNL-UHFFFAOYSA-N
MW215.77 g/mol
LogP3.43
Rot. Bonds3

About 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine

1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine (PubChem CID 175475126) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine
PubChem CID175475126
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine
SMILESC=C(CCl)CC1(C)CCN1C(C)(C)C
InChIInChI=1S/C12H22ClN/c1-10(9-13)8-12(5)6-7-14(12)11(2,3)4/h1,6-9H2,2-5H3
InChIKeyILZAITHBJLLLNL-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-tert-butyl-2-methylaziridin-2-yl)acetic acid
CID 175109061
1-tert-butyl-2,2-dimethylpyrrolidine
CID 58450080
1-[2-(chloromethyl)prop-2-enyl]-3,3-difluoropyrrolidine
CID 130704966
1-tert-butyl-1-azaspiro[3.5]nonane
CID 118157692
1-tert-butyl-2,2-dimethylpiperidine
CID 161492133
1-[2-(chloromethyl)prop-2-enyl]pyrrolidine
CID 103067565
(3R)-1-tert-butyl-2,2-dimethylpyrrolidin-3-ol
CID 168820539
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
methyl 2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 166095872
4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-N-methylbutan-1-amine
CID 171473066
methyl (1S,5S)-3-[2-(chloromethyl)prop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166095781
1-chloro-3-(2,2-dimethyl-1,3-thiazolidin-3-yl)propan-2-one
CID 86300737

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine?
The IUPAC name of 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine (CID 175475126) is 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine?
The canonical SMILES for 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine is C=C(CCl)CC1(C)CCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine?
The InChIKey is ILZAITHBJLLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN/c1-10(9-13)8-12(5)6-7-14(12)11(2,3)4/h1,6-9H2,2-5H3.
What are the key properties of 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine?
1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine has a molecular weight of 215.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(chloromethyl)prop-2-enyl]-2-methylazetidine is sourced from PubChem (CID 175475126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).