2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C17H29IN4 — CID 111036327

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1CN(CC)CC.I
InChIInChI=1S/C17H28N4.HI/c1-5-21(6-2)13-16-10-8-7-9-15(16)12-20-17(18)19-11-14(3)4;/h7-10H,3,5-6,11-13H2,1-2,4H3,(H3,18,19,20);1H
InChIKeyOBTSZUPFORVYOB-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.13
Rot. Bonds8

About 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111036327) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111036327
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1CN(CC)CC.I
InChIInChI=1S/C17H28N4.HI/c1-5-21(6-2)13-16-10-8-7-9-15(16)12-20-17(18)19-11-14(3)4;/h7-10H,3,5-6,11-13H2,1-2,4H3,(H3,18,19,20);1H
InChIKeyOBTSZUPFORVYOB-UHFFFAOYSA-N
XLogP3.13
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.13
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111047580
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914071
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
CID 119119796
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
2-[[2-(diethylaminomethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111036303
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
CID 120602779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111036327) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccccc1CN(CC)CC.I.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is OBTSZUPFORVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-5-21(6-2)13-16-10-8-7-9-15(16)12-20-17(18)19-11-14(3)4;/h7-10H,3,5-6,11-13H2,1-2,4H3,(H3,18,19,20);1H.
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111036327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).