1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide

C14H23BrIN3O — CID 111150893

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C14H22BrN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-9-12(15)6-7-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVYXRCGVMTRBAKU-UHFFFAOYSA-N
MW456.17 g/mol
LogP3.54
Rot. Bonds6

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide

1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide (PubChem CID 111150893) has the molecular formula C14H23BrIN3O and a molecular weight of 456.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
PubChem CID111150893
Molecular FormulaC14H23BrIN3O
Molecular Weight456.17 g/mol
Exact Mass455.01
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C14H22BrN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-9-12(15)6-7-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVYXRCGVMTRBAKU-UHFFFAOYSA-N
XLogP3.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835238
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700122
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide (CID 111150893) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1cc(Br)ccc1OC.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The InChIKey is VYXRCGVMTRBAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-9-12(15)6-7-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide has a molecular weight of 456.17 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111150893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).