2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine

C14H23N3O — CID 112518697

IUPAC2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1C(C)(C)C
InChIInChI=1S/C14H23N3O/c1-14(2,3)11-9-10(5-6-12(11)18-4)7-8-17-13(15)16/h5-6,9H,7-8H2,1-4H3,(H4,15,16,17)
InChIKeyOYBWGYXUAKCBEQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.81
Rot. Bonds4

About 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine

2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine (PubChem CID 112518697) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
PubChem CID112518697
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1C(C)(C)C
InChIInChI=1S/C14H23N3O/c1-14(2,3)11-9-10(5-6-12(11)18-4)7-8-17-13(15)16/h5-6,9H,7-8H2,1-4H3,(H4,15,16,17)
InChIKeyOYBWGYXUAKCBEQ-UHFFFAOYSA-N
XLogP1.81
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.81
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

2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613
2-amino-3-(3-tert-butyl-4-methoxyphenyl)propanamide
CID 116850832
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine (CID 112518697) is 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine is COc1ccc(CCN=C(N)N)cc1C(C)(C)C.
What is the InChIKey of 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine?
The InChIKey is OYBWGYXUAKCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)11-9-10(5-6-12(11)18-4)7-8-17-13(15)16/h5-6,9H,7-8H2,1-4H3,(H4,15,16,17).
What are the key properties of 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine?
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 112518697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).