3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine

C13H17Cl2NO — CID 10912704

IUPAC3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine
SMILESCOc1ccc(C2N(C(C)C)CC2(Cl)Cl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-8-13(14,15)12(16)10-4-6-11(17-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyXAFYTKMMMKEHDA-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.63
Rot. Bonds3

About 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine

3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine (PubChem CID 10912704) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine.

Molecular Properties

Compound Name3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine
PubChem CID10912704
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine
SMILESCOc1ccc(C2N(C(C)C)CC2(Cl)Cl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-8-13(14,15)12(16)10-4-6-11(17-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyXAFYTKMMMKEHDA-UHFFFAOYSA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene
CID 134413250
(3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-propan-2-ylazetidin-2-one
CID 101417373
(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone
CID 11830946
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
CID 122624725
[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24898558
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
(1S)-1-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]ethanol
CID 92993338
chloro-bis(4-methoxyphenyl)thallane
CID 71364298

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine?
The IUPAC name of 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine (CID 10912704) is 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine.
What is the SMILES notation for 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine?
The canonical SMILES for 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine is COc1ccc(C2N(C(C)C)CC2(Cl)Cl)cc1.
What is the InChIKey of 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine?
The InChIKey is XAFYTKMMMKEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9(2)16-8-13(14,15)12(16)10-4-6-11(17-3)7-5-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine?
3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine has a molecular weight of 274.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine is sourced from PubChem (CID 10912704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).