1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine

C16H27N3O — CID 111089683

IUPAC1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
SMILESCOc1ccc(C(C)(C)C/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-15(2,3)19-14(17)18-11-16(4,5)12-7-9-13(20-6)10-8-12/h7-10H,11H2,1-6H3,(H3,17,18,19)
InChIKeyJDPSJOORXQMRRZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.68
Rot. Bonds4

About 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine

1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine (PubChem CID 111089683) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
PubChem CID111089683
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
SMILESCOc1ccc(C(C)(C)C/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-15(2,3)19-14(17)18-11-16(4,5)12-7-9-13(20-6)10-8-12/h7-10H,11H2,1-6H3,(H3,17,18,19)
InChIKeyJDPSJOORXQMRRZ-UHFFFAOYSA-N
XLogP2.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.68
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-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684
1-(cyclobutylmethyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089709
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine (CID 111089683) is 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine is COc1ccc(C(C)(C)C/N=C(\N)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The InChIKey is JDPSJOORXQMRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-15(2,3)19-14(17)18-11-16(4,5)12-7-9-13(20-6)10-8-12/h7-10H,11H2,1-6H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111089683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).