2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C16H19BrIN3O — CID 111095641

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(C)cc2)cc1Br.I
InChIInChI=1S/C16H18BrN3O.HI/c1-11-3-6-13(7-4-11)20-16(18)19-10-12-5-8-15(21-2)14(17)9-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyVYCBOZRPWALBLU-UHFFFAOYSA-N
MW476.16 g/mol
LogP4.31
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111095641) has the molecular formula C16H19BrIN3O and a molecular weight of 476.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111095641
Molecular FormulaC16H19BrIN3O
Molecular Weight476.16 g/mol
Exact Mass474.98
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(C)cc2)cc1Br.I
InChIInChI=1S/C16H18BrN3O.HI/c1-11-3-6-13(7-4-11)20-16(18)19-10-12-5-8-15(21-2)14(17)9-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyVYCBOZRPWALBLU-UHFFFAOYSA-N
XLogP4.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.16
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111094609
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111085687
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111095641) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)Nc2ccc(C)cc2)cc1Br.I.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is VYCBOZRPWALBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O.HI/c1-11-3-6-13(7-4-11)20-16(18)19-10-12-5-8-15(21-2)14(17)9-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 476.16 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111095641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).