2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C14H17N3 — CID 119147795

IUPAC2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESC#CCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C14H17N3/c1-2-3-9-16-14(15)17-13-8-7-11-5-4-6-12(11)10-13/h1,7-8,10H,3-6,9H2,(H3,15,16,17)
InChIKeyCXRNGALWSJJXIO-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.93
Rot. Bonds3

About 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 119147795) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID119147795
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESC#CCC/N=C(\N)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C14H17N3/c1-2-3-9-16-14(15)17-13-8-7-11-5-4-6-12(11)10-13/h1,7-8,10H,3-6,9H2,(H3,15,16,17)
InChIKeyCXRNGALWSJJXIO-UHFFFAOYSA-N
XLogP1.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471
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-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057218
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110032395
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 119147795) is 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine is C#CCC/N=C(\N)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is CXRNGALWSJJXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-3-9-16-14(15)17-13-8-7-11-5-4-6-12(11)10-13/h1,7-8,10H,3-6,9H2,(H3,15,16,17).
What are the key properties of 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 227.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 119147795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).