2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine

C15H26N4 — CID 111225671

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(N(C)C)c1)NCC
InChIInChI=1S/C15H26N4/c1-5-10-17-15(16-6-2)18-12-13-8-7-9-14(11-13)19(3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H2,16,17,18)
InChIKeyCTELXPXGMABFCO-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.22
Rot. Bonds6

About 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine

2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine (PubChem CID 111225671) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
PubChem CID111225671
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(N(C)C)c1)NCC
InChIInChI=1S/C15H26N4/c1-5-10-17-15(16-6-2)18-12-13-8-7-9-14(11-13)19(3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H2,16,17,18)
InChIKeyCTELXPXGMABFCO-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396383
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180678
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
CID 111045594
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-propylguanidine
CID 111227213
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine (CID 111225671) is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine is CCCN/C(=N/Cc1cccc(N(C)C)c1)NCC.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine?
The InChIKey is CTELXPXGMABFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-5-10-17-15(16-6-2)18-12-13-8-7-9-14(11-13)19(3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine 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 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine is sourced from PubChem (CID 111225671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).