2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine

C16H27N3O — CID 111002879

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)14(4)19-16(17-5)18-10-11-20-15-9-7-6-8-13(15)3/h6-9,12,14H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyITOKDTBQFNCCPQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.58
Rot. Bonds6

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine (PubChem CID 111002879) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
PubChem CID111002879
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)14(4)19-16(17-5)18-10-11-20-15-9-7-6-8-13(15)3/h6-9,12,14H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyITOKDTBQFNCCPQ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111235415
1-butan-2-yl-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111545412
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111000113
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110954917
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111605309
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192140
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111780519
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415217
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111265180
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine (CID 111002879) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccccc1C)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine?
The InChIKey is ITOKDTBQFNCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)14(4)19-16(17-5)18-10-11-20-15-9-7-6-8-13(15)3/h6-9,12,14H,10-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111002879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).