3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine

C16H24BrN — CID 114210618

IUPAC3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine
SMILESCC(C)(C)CCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C16H24BrN/c1-15(2,3)9-4-10-16(11-18-12-16)13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3
InChIKeyHYNMULDCTRSXNB-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.51
Rot. Bonds4

About 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine

3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine (PubChem CID 114210618) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine
PubChem CID114210618
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine
SMILESCC(C)(C)CCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C16H24BrN/c1-15(2,3)9-4-10-16(11-18-12-16)13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3
InChIKeyHYNMULDCTRSXNB-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine?
The IUPAC name of 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine (CID 114210618) is 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine?
The canonical SMILES for 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine is CC(C)(C)CCCC1(c2ccc(Br)cc2)CNC1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine?
The InChIKey is HYNMULDCTRSXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-15(2,3)9-4-10-16(11-18-12-16)13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine?
3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine has a molecular weight of 310.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4,4-dimethylpentyl)azetidine is sourced from PubChem (CID 114210618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).