1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine

C17H27N3O — CID 111035662

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCC(C)COCCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H27N3O/c1-13(2)12-21-10-4-9-19-17(18)20-16-8-7-14-5-3-6-15(14)11-16/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H3,18,19,20)
InChIKeyJCYOAMTZTRZKPR-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.96
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111035662) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111035662
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCC(C)COCCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H27N3O/c1-13(2)12-21-10-4-9-19-17(18)20-16-8-7-14-5-3-6-15(14)11-16/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H3,18,19,20)
InChIKeyJCYOAMTZTRZKPR-UHFFFAOYSA-N
XLogP2.96
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.96
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'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099428
1-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088263
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine (CID 111035662) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine is CC(C)COCCC/N=C(\N)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is JCYOAMTZTRZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)12-21-10-4-9-19-17(18)20-16-8-7-14-5-3-6-15(14)11-16/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111035662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).