2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine

C12H16ClN3O — CID 119163681

IUPAC2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
SMILESC=C(Cl)C/N=C(\N)Nc1ccccc1COC
InChIInChI=1S/C12H16ClN3O/c1-9(13)7-15-12(14)16-11-6-4-3-5-10(11)8-17-2/h3-6H,1,7-8H2,2H3,(H3,14,15,16)
InChIKeyZYJVAKWQZLKYFB-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.31
Rot. Bonds5

About 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine

2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine (PubChem CID 119163681) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
PubChem CID119163681
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
SMILESC=C(Cl)C/N=C(\N)Nc1ccccc1COC
InChIInChI=1S/C12H16ClN3O/c1-9(13)7-15-12(14)16-11-6-4-3-5-10(11)8-17-2/h3-6H,1,7-8H2,2H3,(H3,14,15,16)
InChIKeyZYJVAKWQZLKYFB-UHFFFAOYSA-N
XLogP2.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.31
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-[2-(methoxymethyl)phenyl]guanidine
CID 62378566
1-[2-(methoxymethyl)phenyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119163631
1-[2-(methoxymethyl)phenyl]-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119163637
1-[2-(methoxymethyl)phenyl]-2-(2,2,3,3-tetramethylcyclopropyl)guanidine;hydroiodide
CID 119163664
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine
CID 120913688
1-[2-(methoxymethyl)phenyl]-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119163660
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 122096811
tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027020
2-amino-N-[2-(methoxymethyl)phenyl]-3-methylbutanamide
CID 43700969
1-[2-(methoxymethyl)phenyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119163641
2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 120671359
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The IUPAC name of 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine (CID 119163681) is 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The canonical SMILES for 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine is C=C(Cl)C/N=C(\N)Nc1ccccc1COC.
What is the InChIKey of 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The InChIKey is ZYJVAKWQZLKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-9(13)7-15-12(14)16-11-6-4-3-5-10(11)8-17-2/h3-6H,1,7-8H2,2H3,(H3,14,15,16).
What are the key properties of 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine?
2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine has a molecular weight of 253.73 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine is sourced from PubChem (CID 119163681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).