1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C17H28BrN3O2 — CID 111402619

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H28BrN3O2/c1-13(2)12-23-9-5-8-20-17(19-3)21-11-14-6-7-16(22-4)15(18)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyJFDIXFDHEWYUGN-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.19
Rot. Bonds9

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402619) has the molecular formula C17H28BrN3O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402619
Molecular FormulaC17H28BrN3O2
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H28BrN3O2/c1-13(2)12-23-9-5-8-20-17(19-3)21-11-14-6-7-16(22-4)15(18)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyJFDIXFDHEWYUGN-UHFFFAOYSA-N
XLogP3.19
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.19
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-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971463
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111400345
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401027
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787120

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402619) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is JFDIXFDHEWYUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2/c1-13(2)12-23-9-5-8-20-17(19-3)21-11-14-6-7-16(22-4)15(18)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 386.33 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).