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

C18H32N4 — CID 111152100

IUPAC1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccccc1CN(CC)CC
InChIInChI=1S/C18H32N4/c1-5-8-13-20-18(19-4)21-14-16-11-9-10-12-17(16)15-22(6-2)7-3/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyJKCLQFFKHXKZQG-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.99
Rot. Bonds9

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

1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111152100) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111152100
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccccc1CN(CC)CC
InChIInChI=1S/C18H32N4/c1-5-8-13-20-18(19-4)21-14-16-11-9-10-12-17(16)15-22(6-2)7-3/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyJKCLQFFKHXKZQG-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.99
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-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417105
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949905
1-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine (CID 111152100) is 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccccc1CN(CC)CC.
What is the InChIKey of 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JKCLQFFKHXKZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-5-8-13-20-18(19-4)21-14-16-11-9-10-12-17(16)15-22(6-2)7-3/h9-12H,5-8,13-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 304.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111152100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).