1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol

C13H18BrNO — CID 170736571

IUPAC1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol
SMILESCc1cc(Br)cc(C)c1CN1CC(C)(O)C1
InChIInChI=1S/C13H18BrNO/c1-9-4-11(14)5-10(2)12(9)6-15-7-13(3,16)8-15/h4-5,16H,6-8H2,1-3H3
InChIKeyDHUPTXQKRQYHRM-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.63
Rot. Bonds2

About 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol

1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol (PubChem CID 170736571) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol
PubChem CID170736571
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol
SMILESCc1cc(Br)cc(C)c1CN1CC(C)(O)C1
InChIInChI=1S/C13H18BrNO/c1-9-4-11(14)5-10(2)12(9)6-15-7-13(3,16)8-15/h4-5,16H,6-8H2,1-3H3
InChIKeyDHUPTXQKRQYHRM-UHFFFAOYSA-N
XLogP2.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol (CID 170736571) is 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol is Cc1cc(Br)cc(C)c1CN1CC(C)(O)C1.
What is the InChIKey of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol?
The InChIKey is DHUPTXQKRQYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-4-11(14)5-10(2)12(9)6-15-7-13(3,16)8-15/h4-5,16H,6-8H2,1-3H3.
What are the key properties of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol?
1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol has a molecular weight of 284.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 170736571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).