3-[(3-bromophenyl)methyl]-3-ethylazetidine

C12H16BrN — CID 79451956

IUPAC3-[(3-bromophenyl)methyl]-3-ethylazetidine
SMILESCCC1(Cc2cccc(Br)c2)CNC1
InChIInChI=1S/C12H16BrN/c1-2-12(8-14-9-12)7-10-4-3-5-11(13)6-10/h3-6,14H,2,7-9H2,1H3
InChIKeyRYMBXRRPJQTLOG-UHFFFAOYSA-N
MW254.17 g/mol
LogP2.99
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-3-ethylazetidine

3-[(3-bromophenyl)methyl]-3-ethylazetidine (PubChem CID 79451956) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-3-ethylazetidine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-3-ethylazetidine
PubChem CID79451956
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name3-[(3-bromophenyl)methyl]-3-ethylazetidine
SMILESCCC1(Cc2cccc(Br)c2)CNC1
InChIInChI=1S/C12H16BrN/c1-2-12(8-14-9-12)7-10-4-3-5-11(13)6-10/h3-6,14H,2,7-9H2,1H3
InChIKeyRYMBXRRPJQTLOG-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-3-ethylazetidine?
The IUPAC name of 3-[(3-bromophenyl)methyl]-3-ethylazetidine (CID 79451956) is 3-[(3-bromophenyl)methyl]-3-ethylazetidine.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-3-ethylazetidine?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-3-ethylazetidine is CCC1(Cc2cccc(Br)c2)CNC1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-3-ethylazetidine?
The InChIKey is RYMBXRRPJQTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-2-12(8-14-9-12)7-10-4-3-5-11(13)6-10/h3-6,14H,2,7-9H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-3-ethylazetidine?
3-[(3-bromophenyl)methyl]-3-ethylazetidine has a molecular weight of 254.17 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-3-ethylazetidine is sourced from PubChem (CID 79451956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).