2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine

C14H23N3O — CID 55068406

IUPAC2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/C(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)18-12-8-6-11(7-9-12)16-13(15)17-14(3,4)5/h6-10H,1-5H3,(H3,15,16,17)
InChIKeyQZHMEPANSUKXEV-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.00
Rot. Bonds3

About 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine

2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 55068406) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID55068406
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/C(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)18-12-8-6-11(7-9-12)16-13(15)17-14(3,4)5/h6-10H,1-5H3,(H3,15,16,17)
InChIKeyQZHMEPANSUKXEV-UHFFFAOYSA-N
XLogP3.00
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.00
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-tert-butyl-1-(4-phenoxyphenyl)guanidine
CID 62379783
2-tert-butyl-1-(4-tert-butylphenyl)guanidine
CID 55068593
2-tert-butyl-1-(4-methylphenyl)guanidine
CID 62379997
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067
N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095030
2-(2-methyl-2-piperidin-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111028845
3-amino-2,2,3-trimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 65264385
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 120514521
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine (CID 55068406) is 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is QZHMEPANSUKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)18-12-8-6-11(7-9-12)16-13(15)17-14(3,4)5/h6-10H,1-5H3,(H3,15,16,17).
What are the key properties of 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine?
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 55068406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).