2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

C16H19BrIN3 — CID 111800437

IUPAC2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Br)cc2)c1.I
InChIInChI=1S/C16H18BrN3.HI/c1-2-12-4-3-5-15(10-12)20-16(18)19-11-13-6-8-14(17)9-7-13;/h3-10H,2,11H2,1H3,(H3,18,19,20);1H
InChIKeyQSZQSJKRXXSDFD-UHFFFAOYSA-N
MW460.16 g/mol
LogP4.56
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111800437) has the molecular formula C16H19BrIN3 and a molecular weight of 460.16 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111800437
Molecular FormulaC16H19BrIN3
Molecular Weight460.16 g/mol
Exact Mass458.98
IUPAC Name2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Br)cc2)c1.I
InChIInChI=1S/C16H18BrN3.HI/c1-2-12-4-3-5-15(10-12)20-16(18)19-11-13-6-8-14(17)9-7-13;/h3-10H,2,11H2,1H3,(H3,18,19,20);1H
InChIKeyQSZQSJKRXXSDFD-UHFFFAOYSA-N
XLogP4.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.16
LogP ≤ 54.56
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037889
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111041944
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111800437) is 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccc(Br)cc2)c1.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is QSZQSJKRXXSDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3.HI/c1-2-12-4-3-5-15(10-12)20-16(18)19-11-13-6-8-14(17)9-7-13;/h3-10H,2,11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 460.16 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111800437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).