1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H25F3N4 — CID 109473675

IUPAC1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C16H25F3N4/c1-13(23(3)12-14-7-5-4-6-8-14)11-22-15(20-2)21-10-9-16(17,18)19/h4-8,13H,9-12H2,1-3H3,(H2,20,21,22)
InChIKeyQFRLXEIDVLJHHO-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473675) has the molecular formula C16H25F3N4 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473675
Molecular FormulaC16H25F3N4
Molecular Weight330.40 g/mol
Exact Mass330.20
IUPAC Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C16H25F3N4/c1-13(23(3)12-14-7-5-4-6-8-14)11-22-15(20-2)21-10-9-16(17,18)19/h4-8,13H,9-12H2,1-3H3,(H2,20,21,22)
InChIKeyQFRLXEIDVLJHHO-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.62
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-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782695
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111780408
1-[2-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111785660
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473360
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473675) is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QFRLXEIDVLJHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4/c1-13(23(3)12-14-7-5-4-6-8-14)11-22-15(20-2)21-10-9-16(17,18)19/h4-8,13H,9-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 330.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).