1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine

C17H30N4O — CID 110943668

IUPAC1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C17H30N4O/c1-6-14(2)20-17(18-3)19-13-15-9-7-8-10-16(15)22-12-11-21(4)5/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyWXPUUZCJLWACKJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.09
Rot. Bonds8

About 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine

1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine (PubChem CID 110943668) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
PubChem CID110943668
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C17H30N4O/c1-6-14(2)20-17(18-3)19-13-15-9-7-8-10-16(15)22-12-11-21(4)5/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyWXPUUZCJLWACKJ-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373095
1-butan-2-yl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111492049
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961245
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416135
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897685

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine (CID 110943668) is 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine?
The InChIKey is WXPUUZCJLWACKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-6-14(2)20-17(18-3)19-13-15-9-7-8-10-16(15)22-12-11-21(4)5/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine?
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110943668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).