1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C15H25BrIN3O2 — CID 111404890

IUPAC1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1cccc(Br)c1.I
InChIInChI=1S/C15H24BrN3O2.HI/c1-17-15(18-7-4-8-21-10-9-20-2)19-12-13-5-3-6-14(16)11-13;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyYXNHAEFATKPKFJ-UHFFFAOYSA-N
MW486.19 g/mol
LogP2.79
Rot. Bonds9

About 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111404890) has the molecular formula C15H25BrIN3O2 and a molecular weight of 486.19 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111404890
Molecular FormulaC15H25BrIN3O2
Molecular Weight486.19 g/mol
Exact Mass485.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1cccc(Br)c1.I
InChIInChI=1S/C15H24BrN3O2.HI/c1-17-15(18-7-4-8-21-10-9-20-2)19-12-13-5-3-6-14(16)11-13;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyYXNHAEFATKPKFJ-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406992
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899835
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787317
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405983
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111406560
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111404890) is 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1cccc(Br)c1.I.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YXNHAEFATKPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2.HI/c1-17-15(18-7-4-8-21-10-9-20-2)19-12-13-5-3-6-14(16)11-13;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.19 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111404890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).