3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine

C16H22BrNO — CID 112571335

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
SMILESCOc1ccc(CC2(C3CCCC3)CNC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-15-7-6-12(8-14(15)17)9-16(10-18-11-16)13-4-2-3-5-13/h6-8,13,18H,2-5,9-11H2,1H3
InChIKeyUGZSQXDMLIQSFZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.78
Rot. Bonds4

About 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine

3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine (PubChem CID 112571335) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
PubChem CID112571335
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
SMILESCOc1ccc(CC2(C3CCCC3)CNC2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-15-7-6-12(8-14(15)17)9-16(10-18-11-16)13-4-2-3-5-13/h6-8,13,18H,2-5,9-11H2,1H3
InChIKeyUGZSQXDMLIQSFZ-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65019830
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 55106776
4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
CID 103983926
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
CID 66245010
1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 63409095

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine (CID 112571335) is 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine is COc1ccc(CC2(C3CCCC3)CNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine?
The InChIKey is UGZSQXDMLIQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-19-15-7-6-12(8-14(15)17)9-16(10-18-11-16)13-4-2-3-5-13/h6-8,13,18H,2-5,9-11H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine?
3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine has a molecular weight of 324.26 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine is sourced from PubChem (CID 112571335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).