1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine

C15H22BrNO — CID 151995114

IUPAC1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
SMILESCc1cc(Br)ccc1CN1CC(OC(C)(C)C)C1
InChIInChI=1S/C15H22BrNO/c1-11-7-13(16)6-5-12(11)8-17-9-14(10-17)18-15(2,3)4/h5-7,14H,8-10H2,1-4H3
InChIKeyUFMNPOBOBDZZAO-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.76
Rot. Bonds3

About 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine

1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine (PubChem CID 151995114) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine.

Molecular Properties

Compound Name1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
PubChem CID151995114
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine
SMILESCc1cc(Br)ccc1CN1CC(OC(C)(C)C)C1
InChIInChI=1S/C15H22BrNO/c1-11-7-13(16)6-5-12(11)8-17-9-14(10-17)18-15(2,3)4/h5-7,14H,8-10H2,1-4H3
InChIKeyUFMNPOBOBDZZAO-UHFFFAOYSA-N
XLogP3.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine (CID 151995114) is 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine.
What is the SMILES notation for 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The canonical SMILES for 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine is Cc1cc(Br)ccc1CN1CC(OC(C)(C)C)C1.
What is the InChIKey of 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
The InChIKey is UFMNPOBOBDZZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11-7-13(16)6-5-12(11)8-17-9-14(10-17)18-15(2,3)4/h5-7,14H,8-10H2,1-4H3.
What are the key properties of 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine?
1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine has a molecular weight of 312.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine is sourced from PubChem (CID 151995114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).