1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine

C14H20BrN — CID 107575237

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine
SMILESCCCC1CN(c2cc(C)c(Br)c(C)c2)C1
InChIInChI=1S/C14H20BrN/c1-4-5-12-8-16(9-12)13-6-10(2)14(15)11(3)7-13/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyGPNVYNDZVKEEML-UHFFFAOYSA-N
MW282.22 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine

1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine (PubChem CID 107575237) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine
PubChem CID107575237
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine
SMILESCCCC1CN(c2cc(C)c(Br)c(C)c2)C1
InChIInChI=1S/C14H20BrN/c1-4-5-12-8-16(9-12)13-6-10(2)14(15)11(3)7-13/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyGPNVYNDZVKEEML-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine (CID 107575237) is 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine is CCCC1CN(c2cc(C)c(Br)c(C)c2)C1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine?
The InChIKey is GPNVYNDZVKEEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-4-5-12-8-16(9-12)13-6-10(2)14(15)11(3)7-13/h6-7,12H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine?
1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine has a molecular weight of 282.22 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-propylazetidine is sourced from PubChem (CID 107575237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).