1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine

C19H24BrN3 — CID 54037139

IUPAC1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1ccccc1CCBr
InChIInChI=1S/C19H24BrN3/c1-4-15-8-7-10-17(14-15)22(2)19(21)23(3)18-11-6-5-9-16(18)12-13-20/h5-11,14,21H,4,12-13H2,1-3H3/b21-19+
InChIKeyLJTMBVCJTAWOOL-XUTLUUPISA-N
MW374.33 g/mol
LogP4.69
Rot. Bonds5

About 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine

1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine (PubChem CID 54037139) has the molecular formula C19H24BrN3 and a molecular weight of 374.33 g/mol. Its IUPAC name is 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
PubChem CID54037139
Molecular FormulaC19H24BrN3
Molecular Weight374.33 g/mol
Exact Mass373.12
IUPAC Name1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1ccccc1CCBr
InChIInChI=1S/C19H24BrN3/c1-4-15-8-7-10-17(14-15)22(2)19(21)23(3)18-11-6-5-9-16(18)12-13-20/h5-11,14,21H,4,12-13H2,1-3H3/b21-19+
InChIKeyLJTMBVCJTAWOOL-XUTLUUPISA-N
XLogP4.69
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The IUPAC name of 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine (CID 54037139) is 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The canonical SMILES for 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1ccccc1CCBr.
What is the InChIKey of 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The InChIKey is LJTMBVCJTAWOOL-XUTLUUPISA-N. The full InChI is InChI=1S/C19H24BrN3/c1-4-15-8-7-10-17(14-15)22(2)19(21)23(3)18-11-6-5-9-16(18)12-13-20/h5-11,14,21H,4,12-13H2,1-3H3/b21-19+.
What are the key properties of 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine has a molecular weight of 374.33 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine is sourced from PubChem (CID 54037139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).