bromobenzene;ethane;methanamine;1-prop-2-enylazetidine

C17H33BrN2 — CID 142437182

IUPACbromobenzene;ethane;methanamine;1-prop-2-enylazetidine
SMILESBrc1ccccc1.C=CCN1CCC1.CC.CC.CN
InChIInChI=1S/C6H5Br.C6H11N.2C2H6.CH5N/c7-6-4-2-1-3-5-6;1-2-4-7-5-3-6-7;3*1-2/h1-5H;2H,1,3-6H2;2*1-2H3;2H2,1H3
InChIKeyLLNWPGQTAONZSS-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.95
Rot. Bonds2

About bromobenzene;ethane;methanamine;1-prop-2-enylazetidine

bromobenzene;ethane;methanamine;1-prop-2-enylazetidine (PubChem CID 142437182) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is bromobenzene;ethane;methanamine;1-prop-2-enylazetidine.

Molecular Properties

Compound Namebromobenzene;ethane;methanamine;1-prop-2-enylazetidine
PubChem CID142437182
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Namebromobenzene;ethane;methanamine;1-prop-2-enylazetidine
SMILESBrc1ccccc1.C=CCN1CCC1.CC.CC.CN
InChIInChI=1S/C6H5Br.C6H11N.2C2H6.CH5N/c7-6-4-2-1-3-5-6;1-2-4-7-5-3-6-7;3*1-2/h1-5H;2H,1,3-6H2;2*1-2H3;2H2,1H3
InChIKeyLLNWPGQTAONZSS-UHFFFAOYSA-N
XLogP4.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;ethane;methanamine;1-prop-2-enylazetidine?
The IUPAC name of bromobenzene;ethane;methanamine;1-prop-2-enylazetidine (CID 142437182) is bromobenzene;ethane;methanamine;1-prop-2-enylazetidine.
What is the SMILES notation for bromobenzene;ethane;methanamine;1-prop-2-enylazetidine?
The canonical SMILES for bromobenzene;ethane;methanamine;1-prop-2-enylazetidine is Brc1ccccc1.C=CCN1CCC1.CC.CC.CN.
What is the InChIKey of bromobenzene;ethane;methanamine;1-prop-2-enylazetidine?
The InChIKey is LLNWPGQTAONZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C6H11N.2C2H6.CH5N/c7-6-4-2-1-3-5-6;1-2-4-7-5-3-6-7;3*1-2/h1-5H;2H,1,3-6H2;2*1-2H3;2H2,1H3.
What are the key properties of bromobenzene;ethane;methanamine;1-prop-2-enylazetidine?
bromobenzene;ethane;methanamine;1-prop-2-enylazetidine has a molecular weight of 345.37 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;ethane;methanamine;1-prop-2-enylazetidine is sourced from PubChem (CID 142437182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).