1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C15H23N3O — CID 111810192

IUPAC1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C15H23N3O/c1-5-10-19-13-9-7-6-8-12(13)11-17-14(16)18-15(2,3)4/h5-9H,1,10-11H2,2-4H3,(H3,16,17,18)
InChIKeyDZTRNFWQKKNLLU-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.45
Rot. Bonds5

About 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111810192) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111810192
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C15H23N3O/c1-5-10-19-13-9-7-6-8-12(13)11-17-14(16)18-15(2,3)4/h5-9H,1,10-11H2,2-4H3,(H3,16,17,18)
InChIKeyDZTRNFWQKKNLLU-UHFFFAOYSA-N
XLogP2.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086920
1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111810182
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propane-1,3-diol
CID 7935968
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982585
(2-prop-2-enoxyphenyl)methanol
CID 11137475

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111810192) is 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is DZTRNFWQKKNLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-10-19-13-9-7-6-8-12(13)11-17-14(16)18-15(2,3)4/h5-9H,1,10-11H2,2-4H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 261.37 g/mol, XLogP of 2.45, 5 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-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111810192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).