1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C16H26BrN3O2 — CID 111787317

IUPAC1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(Br)cc1C
InChIInChI=1S/C16H26BrN3O2/c1-13-11-15(17)6-5-14(13)12-20-16(18-2)19-7-4-8-22-10-9-21-3/h5-6,11H,4,7-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyWXNZFRPNGVNKOI-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.48
Rot. Bonds9

About 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111787317) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111787317
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Name1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(Br)cc1C
InChIInChI=1S/C16H26BrN3O2/c1-13-11-15(17)6-5-14(13)12-20-16(18-2)19-7-4-8-22-10-9-21-3/h5-6,11H,4,7-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyWXNZFRPNGVNKOI-UHFFFAOYSA-N
XLogP2.48
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.48
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'}

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Related Compounds

1-[(4-bromo-2-methylphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111779346
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111787317) is 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCc1ccc(Br)cc1C.
What is the InChIKey of 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is WXNZFRPNGVNKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-13-11-15(17)6-5-14(13)12-20-16(18-2)19-7-4-8-22-10-9-21-3/h5-6,11H,4,7-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 372.31 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).