1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine

C16H27N3O — CID 111082165

IUPAC1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCC(C)COc1cccc(CN=C(N(C)C)N(C)C)c1
InChIInChI=1S/C16H27N3O/c1-13(2)12-20-15-9-7-8-14(10-15)11-17-16(18(3)4)19(5)6/h7-10,13H,11-12H2,1-6H3
InChIKeyFYDIFNCCFTUMPZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.70
Rot. Bonds5

About 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine

1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 111082165) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID111082165
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCC(C)COc1cccc(CN=C(N(C)C)N(C)C)c1
InChIInChI=1S/C16H27N3O/c1-13(2)12-20-15-9-7-8-14(10-15)11-17-16(18(3)4)19(5)6/h7-10,13H,11-12H2,1-6H3
InChIKeyFYDIFNCCFTUMPZ-UHFFFAOYSA-N
XLogP2.70
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
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

1,1,3,3-tetramethyl-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072853
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142
1-cyclopropyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918465
4-[[[N-ethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875462
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082129
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128
1-(2-methylpropoxy)-3-prop-2-enylbenzene
CID 91656681
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine (CID 111082165) is 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine is CC(C)COc1cccc(CN=C(N(C)C)N(C)C)c1.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is FYDIFNCCFTUMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)12-20-15-9-7-8-14(10-15)11-17-16(18(3)4)19(5)6/h7-10,13H,11-12H2,1-6H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111082165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).