1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

C15H26N4 — CID 111151748

IUPAC1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H26N4/c1-5-6-11-17-15(16-2)18-12-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12H2,1-4H3,(H2,16,17,18)
InChIKeyXJYLJCBYDDAMHA-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.22
Rot. Bonds6

About 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111151748) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111151748
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H26N4/c1-5-6-11-17-15(16-2)18-12-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12H2,1-4H3,(H2,16,17,18)
InChIKeyXJYLJCBYDDAMHA-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636007
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-[2-(2-butoxyethoxy)ethyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111693096

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (CID 111151748) is 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is XJYLJCBYDDAMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-5-6-11-17-15(16-2)18-12-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 262.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111151748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).