1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

C16H28N4 — CID 111151724

IUPAC1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C16H28N4/c1-5-6-12-18-16(17-2)19-13-15(20(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyMBBMGACOCGLCTG-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.25
Rot. Bonds7

About 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (PubChem CID 111151724) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
PubChem CID111151724
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C16H28N4/c1-5-6-12-18-16(17-2)19-13-15(20(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyMBBMGACOCGLCTG-UHFFFAOYSA-N
XLogP2.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627945
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941058
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
CID 111161109

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (CID 111151724) is 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is CCCCN/C(=N\C)NCC(c1ccccc1)N(C)C.
What is the InChIKey of 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The InChIKey is MBBMGACOCGLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-6-12-18-16(17-2)19-13-15(20(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is sourced from PubChem (CID 111151724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).