2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride

C15H17BrClN3 — CID 45262086

IUPAC2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N/C(N)=N/c2cccc(Br)c2)c1.Cl
InChIInChI=1S/C15H16BrN3.ClH/c1-2-11-5-3-7-13(9-11)18-15(17)19-14-8-4-6-12(16)10-14;/h3-10H,2H2,1H3,(H3,17,18,19);1H
InChIKeyFGSHNSGUJYIPIQ-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.49
Rot. Bonds3

About 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride

2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride (PubChem CID 45262086) has the molecular formula C15H17BrClN3 and a molecular weight of 354.68 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
PubChem CID45262086
Molecular FormulaC15H17BrClN3
Molecular Weight354.68 g/mol
Exact Mass353.03
IUPAC Name2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N/C(N)=N/c2cccc(Br)c2)c1.Cl
InChIInChI=1S/C15H16BrN3.ClH/c1-2-11-5-3-7-13(9-11)18-15(17)19-14-8-4-6-12(16)10-14;/h3-10H,2H2,1H3,(H3,17,18,19);1H
InChIKeyFGSHNSGUJYIPIQ-UHFFFAOYSA-N
XLogP4.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride (CID 45262086) is 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride is CCc1cccc(N/C(N)=N/c2cccc(Br)c2)c1.Cl.
What is the InChIKey of 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The InChIKey is FGSHNSGUJYIPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3.ClH/c1-2-11-5-3-7-13(9-11)18-15(17)19-14-8-4-6-12(16)10-14;/h3-10H,2H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride has a molecular weight of 354.68 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 45262086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).