1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C12H28IN3O — CID 111035627

IUPAC1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCC(C)COCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-10(2)9-16-8-6-7-14-11(13)15-12(3,4)5;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyPWPXDACJLHYBET-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.37
Rot. Bonds6

About 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111035627) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111035627
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCC(C)COCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-10(2)9-16-8-6-7-14-11(13)15-12(3,4)5;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyPWPXDACJLHYBET-UHFFFAOYSA-N
XLogP2.37
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.37
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-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111035718
1-tert-butyl-2-[3-(dimethylamino)propyl]guanidine;hydroiodide
CID 110912093
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[3-(2-methylpropoxy)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720784
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
CID 111093625
2-[3-(2-methylpropoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111035643
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111035662
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886
1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine
CID 111812597
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111035627) is 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CC(C)COCCC/N=C(\N)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is PWPXDACJLHYBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-10(2)9-16-8-6-7-14-11(13)15-12(3,4)5;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H.
What are the key properties of 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).