1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide

C14H23BrIN3 — CID 111781327

IUPAC1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(Br)cc1C.I
InChIInChI=1S/C14H22BrN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)9-11(12)2;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyMGOLCIQYICGHMR-UHFFFAOYSA-N
MW440.17 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide

1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide (PubChem CID 111781327) has the molecular formula C14H23BrIN3 and a molecular weight of 440.17 g/mol. Its IUPAC name is 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
PubChem CID111781327
Molecular FormulaC14H23BrIN3
Molecular Weight440.17 g/mol
Exact Mass439.01
IUPAC Name1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(Br)cc1C.I
InChIInChI=1S/C14H22BrN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)9-11(12)2;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyMGOLCIQYICGHMR-UHFFFAOYSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.17
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
1-[(4-bromo-2-methylphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111779346
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787317
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835238

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide (CID 111781327) is 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(Br)cc1C.I.
What is the InChIKey of 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
The InChIKey is MGOLCIQYICGHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)9-11(12)2;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide?
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide has a molecular weight of 440.17 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111781327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).