2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C15H23F3N4 — CID 109474497

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCCC(F)(F)F
InChIInChI=1S/C15H23F3N4/c1-4-19-14(20-10-9-15(16,17)18)21-11-12-5-7-13(8-6-12)22(2)3/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyMNTCREKLUWTOMR-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.76
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474497) has the molecular formula C15H23F3N4 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474497
Molecular FormulaC15H23F3N4
Molecular Weight316.37 g/mol
Exact Mass316.19
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCCC(F)(F)F
InChIInChI=1S/C15H23F3N4/c1-4-19-14(20-10-9-15(16,17)18)21-11-12-5-7-13(8-6-12)22(2)3/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyMNTCREKLUWTOMR-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
2-[[4-(dimethylamino)phenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110913807
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472803
4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109472168
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109473577
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606575
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610469
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474497) is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccc(N(C)C)cc1)NCCC(F)(F)F.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MNTCREKLUWTOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4/c1-4-19-14(20-10-9-15(16,17)18)21-11-12-5-7-13(8-6-12)22(2)3/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 316.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).