2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C15H17BrIN3O — CID 111753557

IUPAC2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(Br)cc2)cc1.I
InChIInChI=1S/C15H16BrN3O.HI/c1-20-14-8-6-13(7-9-14)19-15(17)18-10-11-2-4-12(16)5-3-11;/h2-9H,10H2,1H3,(H3,17,18,19);1H
InChIKeyRPWKUSVGQRMCOJ-UHFFFAOYSA-N
MW462.13 g/mol
LogP4.00
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111753557) has the molecular formula C15H17BrIN3O and a molecular weight of 462.13 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111753557
Molecular FormulaC15H17BrIN3O
Molecular Weight462.13 g/mol
Exact Mass460.96
IUPAC Name2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(Br)cc2)cc1.I
InChIInChI=1S/C15H16BrN3O.HI/c1-20-14-8-6-13(7-9-14)19-15(17)18-10-11-2-4-12(16)5-3-11;/h2-9H,10H2,1H3,(H3,17,18,19);1H
InChIKeyRPWKUSVGQRMCOJ-UHFFFAOYSA-N
XLogP4.00
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.13
LogP ≤ 54.00
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

1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048251
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111052985

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111753557) is 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(Br)cc2)cc1.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is RPWKUSVGQRMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O.HI/c1-20-14-8-6-13(7-9-14)19-15(17)18-10-11-2-4-12(16)5-3-11;/h2-9H,10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 462.13 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111753557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).