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

C12H19BrIN3 — CID 110912324

IUPAC2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1Br.I
InChIInChI=1S/C12H18BrN3.HI/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyRNGLLWFZHIVBFD-UHFFFAOYSA-N
MW412.11 g/mol
LogP3.13
Rot. Bonds4

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

2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 110912324) has the molecular formula C12H19BrIN3 and a molecular weight of 412.11 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID110912324
Molecular FormulaC12H19BrIN3
Molecular Weight412.11 g/mol
Exact Mass410.98
IUPAC Name2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1Br.I
InChIInChI=1S/C12H18BrN3.HI/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyRNGLLWFZHIVBFD-UHFFFAOYSA-N
XLogP3.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 53.13
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

2-[(2-bromophenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912322
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
2-[(3,5-dibromo-4-pyridinyl)methyl]-1-(2-methylpropyl)guanidine
CID 122097065
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110912092
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine
CID 62362398
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 110912324) is 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccccc1Br.I.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is RNGLLWFZHIVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3.HI/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 412.11 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110912324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).