1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C17H31IN4 — CID 111158064

IUPAC1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-7-12-21(5)17(18-2)19-13-15-10-8-9-11-16(15)14-20(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H,18,19);1H
InChIKeyQATORACRZLIGKR-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.17
Rot. Bonds7

About 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111158064) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111158064
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-7-12-21(5)17(18-2)19-13-15-10-8-9-11-16(15)14-20(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H,18,19);1H
InChIKeyQATORACRZLIGKR-UHFFFAOYSA-N
XLogP3.17
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111158025
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111159888
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002438
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090
1-butyl-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498286
3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111160436

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111158064) is 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccccc1CN(C)C.I.
What is the InChIKey of 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QATORACRZLIGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-6-7-12-21(5)17(18-2)19-13-15-10-8-9-11-16(15)14-20(3)4;/h8-11H,6-7,12-14H2,1-5H3,(H,18,19);1H.
What are the key properties of 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111158064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).