2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine

C16H28N4O — CID 111047882

IUPAC2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C)c1
InChIInChI=1S/C16H28N4O/c1-13(2)11-18-16(17)19-12-14-6-5-7-15(10-14)21-9-8-20(3)4/h5-7,10,13H,8-9,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyLYJTUHQESPAROG-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.69
Rot. Bonds8

About 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111047882) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111047882
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C)c1
InChIInChI=1S/C16H28N4O/c1-13(2)11-18-16(17)19-12-14-6-5-7-15(10-14)21-9-8-20(3)4/h5-7,10,13H,8-9,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyLYJTUHQESPAROG-UHFFFAOYSA-N
XLogP1.69
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.69
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

2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111099556
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047898
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936097
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
1-cyclopropyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029855
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111047873
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402469
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111047882) is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C)c1.
What is the InChIKey of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is LYJTUHQESPAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-13(2)11-18-16(17)19-12-14-6-5-7-15(10-14)21-9-8-20(3)4/h5-7,10,13H,8-9,11-12H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 292.43 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111047882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).