1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C17H27F3N4 — CID 109472519

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C17H27F3N4/c1-4-24(5-2)13-15-9-7-6-8-14(15)12-23-16(21-3)22-11-10-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeyRUWDIPHMZQTQLJ-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.15
Rot. Bonds8

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472519) has the molecular formula C17H27F3N4 and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472519
Molecular FormulaC17H27F3N4
Molecular Weight344.43 g/mol
Exact Mass344.22
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C17H27F3N4/c1-4-24(5-2)13-15-9-7-6-8-14(15)12-23-16(21-3)22-11-10-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeyRUWDIPHMZQTQLJ-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.15
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

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870
1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111152100
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417105
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472519) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCN(CC)Cc1ccccc1CN/C(=N/C)NCCC(F)(F)F.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RUWDIPHMZQTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4/c1-4-24(5-2)13-15-9-7-6-8-14(15)12-23-16(21-3)22-11-10-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 344.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).