2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine

C14H18BrN3 — CID 122096876

IUPAC2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine
SMILESC#CC(/N=C(\N)N(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-4-13(11-7-9-12(15)10-8-11)17-14(16)18(5-2)6-3/h1,7-10,13H,5-6H2,2-3H3,(H2,16,17)
InChIKeyWKUJXGUBAPCGFK-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.78
Rot. Bonds4

About 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine

2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine (PubChem CID 122096876) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine
PubChem CID122096876
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine
SMILESC#CC(/N=C(\N)N(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-4-13(11-7-9-12(15)10-8-11)17-14(16)18(5-2)6-3/h1,7-10,13H,5-6H2,2-3H3,(H2,16,17)
InChIKeyWKUJXGUBAPCGFK-UHFFFAOYSA-N
XLogP2.78
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine?
The IUPAC name of 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine (CID 122096876) is 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine is C#CC(/N=C(\N)N(CC)CC)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine?
The InChIKey is WKUJXGUBAPCGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-13(11-7-9-12(15)10-8-11)17-14(16)18(5-2)6-3/h1,7-10,13H,5-6H2,2-3H3,(H2,16,17).
What are the key properties of 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine?
2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine has a molecular weight of 308.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine is sourced from PubChem (CID 122096876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).