2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C12H27IN4 — CID 110924461

IUPAC2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCCN1CCCC1.I
InChIInChI=1S/C12H26N4.HI/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16;/h11H,3-10H2,1-2H3,(H3,13,14,15);1H
InChIKeyXDTUFOLAKWIYPZ-UHFFFAOYSA-N
MW354.28 g/mol
LogP1.65
Rot. Bonds6

About 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 110924461) has the molecular formula C12H27IN4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID110924461
Molecular FormulaC12H27IN4
Molecular Weight354.28 g/mol
Exact Mass354.13
IUPAC Name2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCCN1CCCC1.I
InChIInChI=1S/C12H26N4.HI/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16;/h11H,3-10H2,1-2H3,(H3,13,14,15);1H
InChIKeyXDTUFOLAKWIYPZ-UHFFFAOYSA-N
XLogP1.65
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 51132119
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62313815
1-Ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361982
1-Propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361983
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62362204
2-methyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 94398076
2-methyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 94398077
1-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471286
1-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471287
2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471838
1-Ethyl-2-(3-pyrrolidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471910

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 110924461) is 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\N)NCCCN1CCCC1.I.
What is the InChIKey of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is XDTUFOLAKWIYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.HI/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16;/h11H,3-10H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 354.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110924461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).