1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine

C16H27FN4 — CID 111833103

IUPAC1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NC(C)C)cc1F
InChIInChI=1S/C16H27FN4/c1-6-21(7-2)15-9-8-13(10-14(15)17)11-19-16(18-5)20-12(3)4/h8-10,12H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyAKUUUGOCHVANCE-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.75
Rot. Bonds6

About 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111833103) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111833103
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NC(C)C)cc1F
InChIInChI=1S/C16H27FN4/c1-6-21(7-2)15-9-8-13(10-14(15)17)11-19-16(18-5)20-12(3)4/h8-10,12H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyAKUUUGOCHVANCE-UHFFFAOYSA-N
XLogP2.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.75
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-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545002
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544467
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111833086
1-[[4-(diethylamino)-3-fluorophenyl]methylamino]propan-2-ol
CID 111440118
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
N-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-(methanesulfonamido)propanamide
CID 56803786
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-(2-methylpropyl)aniline
CID 43281990
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine (CID 111833103) is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine is CCN(CC)c1ccc(CN/C(=N/C)NC(C)C)cc1F.
What is the InChIKey of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is AKUUUGOCHVANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-6-21(7-2)15-9-8-13(10-14(15)17)11-19-16(18-5)20-12(3)4/h8-10,12H,6-7,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 294.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111833103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).