1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C17H28IN3 — CID 110977782

IUPAC1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H27N3.HI/c1-13(2)9-10-19-17(18-3)20-12-14-7-8-15-5-4-6-16(15)11-14;/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyASMOZQMOURWENE-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.50
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977782) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110977782
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H27N3.HI/c1-13(2)9-10-19-17(18-3)20-12-14-7-8-15-5-4-6-16(15)11-14;/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyASMOZQMOURWENE-UHFFFAOYSA-N
XLogP3.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111150084
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
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-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[2-(2-butoxyethoxy)ethyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111693634
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
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)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110977822

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110977782) is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccc2c(c1)CCC2.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is ASMOZQMOURWENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.HI/c1-13(2)9-10-19-17(18-3)20-12-14-7-8-15-5-4-6-16(15)11-14;/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 401.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).