1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide

C15H27IN4 — CID 86778179

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-13(10-11-18-15(16-2)17-3)19(4)12-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyLMFFSCSDDRCDDC-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.31
Rot. Bonds6

About 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 86778179) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID86778179
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-13(10-11-18-15(16-2)17-3)19(4)12-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyLMFFSCSDDRCDDC-UHFFFAOYSA-N
XLogP2.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide (CID 86778179) is 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is LMFFSCSDDRCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-13(10-11-18-15(16-2)17-3)19(4)12-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 86778179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).