1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine

C17H20BrN3 — CID 22120098

IUPAC1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1Br
InChIInChI=1S/C17H20BrN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20)
InChIKeyBJGXSECXWRFCSE-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.61
Rot. Bonds4

About 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine

1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine (PubChem CID 22120098) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine
PubChem CID22120098
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1Br
InChIInChI=1S/C17H20BrN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20)
InChIKeyBJGXSECXWRFCSE-UHFFFAOYSA-N
XLogP4.61
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.61
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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Related Compounds

1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
CID 174396173
1-(2-bromo-5-ethylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22625567
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
CID 174365963
1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 141067755
1-(2-ethylphenyl)-1-(3-methylphenyl)guanidine
CID 67555783
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22120129
2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 54037139
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
CID 10290893
ethyl 2-bromo-5-ethylbenzoate
CID 91882232

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine?
The IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine (CID 22120098) is 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine?
The InChIKey is BJGXSECXWRFCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20).
What are the key properties of 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine?
1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine has a molecular weight of 346.27 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 22120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).