1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

C16H27N3O — CID 110945322

IUPAC1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(C)c1ccccc1OC
InChIInChI=1S/C16H27N3O/c1-6-13(3)19-16(17-4)18-11-12(2)14-9-7-8-10-15(14)20-5/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19)
InChIKeyXJUGDTUGXPJWHL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.76
Rot. Bonds6

About 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 110945322) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID110945322
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(C)c1ccccc1OC
InChIInChI=1S/C16H27N3O/c1-6-13(3)19-16(17-4)18-11-12(2)14-9-7-8-10-15(14)20-5/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19)
InChIKeyXJUGDTUGXPJWHL-UHFFFAOYSA-N
XLogP2.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-butan-2-yl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492013
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-cyclopentyl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110991884
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235167
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256928
1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (CID 110945322) is 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCC(C)c1ccccc1OC.
What is the InChIKey of 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is XJUGDTUGXPJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-13(3)19-16(17-4)18-11-12(2)14-9-7-8-10-15(14)20-5/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 277.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 110945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).