1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine

C16H25N3 — CID 111150084

IUPAC1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C16H25N3/c1-3-4-10-18-16(17-2)19-12-13-8-9-14-6-5-7-15(14)11-13/h8-9,11H,3-7,10,12H2,1-2H3,(H2,17,18,19)
InChIKeyCWJUYHJIYFSGNR-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.64
Rot. Bonds5

About 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine

1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine (PubChem CID 111150084) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
PubChem CID111150084
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C16H25N3/c1-3-4-10-18-16(17-2)19-12-13-8-9-14-6-5-7-15(14)11-13/h8-9,11H,3-7,10,12H2,1-2H3,(H2,17,18,19)
InChIKeyCWJUYHJIYFSGNR-UHFFFAOYSA-N
XLogP2.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.64
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'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111693634
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977782
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine (CID 111150084) is 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc2c(c1)CCC2.
What is the InChIKey of 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine?
The InChIKey is CWJUYHJIYFSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-4-10-18-16(17-2)19-12-13-8-9-14-6-5-7-15(14)11-13/h8-9,11H,3-7,10,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine?
1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine has a molecular weight of 259.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111150084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).