1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C15H25IN4 — CID 111790732

IUPAC1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C15H24N4.HI/c1-6-9-17-15(16-3)18-11-13-7-8-14(19(4)5)10-12(13)2;/h6-8,10H,1,9,11H2,2-5H3,(H2,16,17,18);1H
InChIKeyFIBOCESOQBZFSD-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.53
Rot. Bonds5

About 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111790732) has the molecular formula C15H25IN4 and a molecular weight of 388.30 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111790732
Molecular FormulaC15H25IN4
Molecular Weight388.30 g/mol
Exact Mass388.11
IUPAC Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C15H24N4.HI/c1-6-9-17-15(16-3)18-11-13-7-8-14(19(4)5)10-12(13)2;/h6-8,10H,1,9,11H2,2-5H3,(H2,16,17,18);1H
InChIKeyFIBOCESOQBZFSD-UHFFFAOYSA-N
XLogP2.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790113
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111793950
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797557
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797127
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111793206
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980213
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111795103
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983297

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111790732) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1ccc(N(C)C)cc1C.I.
What is the InChIKey of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is FIBOCESOQBZFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4.HI/c1-6-9-17-15(16-3)18-11-13-7-8-14(19(4)5)10-12(13)2;/h6-8,10H,1,9,11H2,2-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 388.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111790732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).