3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide

C13H21FN4 — CID 114084421

IUPAC3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cncc(F)c1)CC(C)C
InChIInChI=1S/C13H21FN4/c1-10(2)8-18(4-3-13(15)16)9-11-5-12(14)7-17-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H3,15,16)
InChIKeyOCTLBOVVWAUCCG-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.00
Rot. Bonds7

About 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide

3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide (PubChem CID 114084421) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide
PubChem CID114084421
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cncc(F)c1)CC(C)C
InChIInChI=1S/C13H21FN4/c1-10(2)8-18(4-3-13(15)16)9-11-5-12(14)7-17-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H3,15,16)
InChIKeyOCTLBOVVWAUCCG-UHFFFAOYSA-N
XLogP2.00
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide (CID 114084421) is 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(Cc1cncc(F)c1)CC(C)C.
What is the InChIKey of 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide?
The InChIKey is OCTLBOVVWAUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-10(2)8-18(4-3-13(15)16)9-11-5-12(14)7-17-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H3,15,16).
What are the key properties of 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide?
3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide has a molecular weight of 252.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 114084421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).