2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide

C12H19BrIN3 — CID 111808721

IUPAC2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(Br)cc1C.I
InChIInChI=1S/C12H18BrN3.HI/c1-3-6-15-12(14)16-8-10-4-5-11(13)7-9(10)2;/h4-5,7H,3,6,8H2,1-2H3,(H3,14,15,16);1H
InChIKeyGKNOOJGTYNPTPP-UHFFFAOYSA-N
MW412.11 g/mol
LogP3.19
Rot. Bonds4

About 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide

2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111808721) has the molecular formula C12H19BrIN3 and a molecular weight of 412.11 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111808721
Molecular FormulaC12H19BrIN3
Molecular Weight412.11 g/mol
Exact Mass410.98
IUPAC Name2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(Br)cc1C.I
InChIInChI=1S/C12H18BrN3.HI/c1-3-6-15-12(14)16-8-10-4-5-11(13)7-9(10)2;/h4-5,7H,3,6,8H2,1-2H3,(H3,14,15,16);1H
InChIKeyGKNOOJGTYNPTPP-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
CID 111808738
2-[(2-bromophenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912322
1-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
2-[(2,4-dimethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111022345
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111095787
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 110026892
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide (CID 111808721) is 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccc(Br)cc1C.I.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is GKNOOJGTYNPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3.HI/c1-3-6-15-12(14)16-8-10-4-5-11(13)7-9(10)2;/h4-5,7H,3,6,8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide?
2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 412.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111808721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).