1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C13H22IN3 — CID 111046282

IUPAC1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cccc(CN=C(N(C)C)N(C)C)c1.I
InChIInChI=1S/C13H21N3.HI/c1-11-7-6-8-12(9-11)10-14-13(15(2)3)16(4)5;/h6-9H,10H2,1-5H3;1H
InChIKeyRRPGKOCFVKGTBO-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.59
Rot. Bonds2

About 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111046282) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111046282
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cccc(CN=C(N(C)C)N(C)C)c1.I
InChIInChI=1S/C13H21N3.HI/c1-11-7-6-8-12(9-11)10-14-13(15(2)3)16(4)5;/h6-9H,10H2,1-5H3;1H
InChIKeyRRPGKOCFVKGTBO-UHFFFAOYSA-N
XLogP2.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

3-[[bis(dimethylamino)methylideneamino]methyl]benzamide;hydroiodide
CID 75493968
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
1,1,3,3-tetramethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082165
benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide
CID 111099749
N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
CID 10219732
1,1,3,3-tetramethyl-2-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]guanidine
CID 122082680
2-methyl-N'-[(3-methylphenyl)methyl]butanimidamide
CID 123979785
2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 95761523
1-cyclopropyl-1-methyl-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 110030871
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111046282) is 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is Cc1cccc(CN=C(N(C)C)N(C)C)c1.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RRPGKOCFVKGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.HI/c1-11-7-6-8-12(9-11)10-14-13(15(2)3)16(4)5;/h6-9H,10H2,1-5H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 347.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111046282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).