N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine

C13H17FN2O — CID 105390750

IUPACN-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine
SMILESC=CCCOc1nccc(CNC2CC2)c1F
InChIInChI=1S/C13H17FN2O/c1-2-3-8-17-13-12(14)10(6-7-15-13)9-16-11-4-5-11/h2,6-7,11,16H,1,3-5,8-9H2
InChIKeySKKBKVFDKZQVEZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.43
Rot. Bonds7

About N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine

N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine (PubChem CID 105390750) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine
PubChem CID105390750
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine
SMILESC=CCCOc1nccc(CNC2CC2)c1F
InChIInChI=1S/C13H17FN2O/c1-2-3-8-17-13-12(14)10(6-7-15-13)9-16-11-4-5-11/h2,6-7,11,16H,1,3-5,8-9H2
InChIKeySKKBKVFDKZQVEZ-UHFFFAOYSA-N
XLogP2.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-cyclobutylethoxy)-3-fluoro-4-pyridinyl]methyl]cyclopropanamine
CID 106205560
N-[[3-fluoro-2-(furan-2-ylmethoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105390784
N-[[2-(3,4-dichlorophenoxy)-3-fluoro-4-pyridinyl]methyl]cyclopropanamine
CID 105391381
N-[[2-(2,4-difluorophenoxy)-3-fluoro-4-pyridinyl]methyl]cyclopropanamine
CID 105391070
N-[[3-fluoro-2-(3-fluorophenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105391271
N-[[3-fluoro-2-(5-fluoro-2-methylphenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 102985597
N-[[2-(1-ethoxypropan-2-yloxy)-3-fluoro-4-pyridinyl]methyl]cyclopropanamine
CID 103490368
N-[[3-fluoro-2-(2-methylsulfanylphenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105391467
N-[[2-[(5-chloro-3-pyridinyl)oxy]-3-fluoro-4-pyridinyl]methyl]cyclopropanamine
CID 105391527
4-[(cyclopropylamino)methyl]-3-fluoro-N-propylpyridin-2-amine
CID 105390346
N-butan-2-yl-4-[(cyclopropylamino)methyl]-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
CID 105389566
N-[(3-fluoro-2-prop-2-enoxy-4-pyridinyl)methyl]ethanamine
CID 105390746

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine (CID 105390750) is N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine is C=CCCOc1nccc(CNC2CC2)c1F.
What is the InChIKey of N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine?
The InChIKey is SKKBKVFDKZQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-2-3-8-17-13-12(14)10(6-7-15-13)9-16-11-4-5-11/h2,6-7,11,16H,1,3-5,8-9H2.
What are the key properties of N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine?
N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine has a molecular weight of 236.29 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-enoxy-3-fluoro-4-pyridinyl)methyl]cyclopropanamine is sourced from PubChem (CID 105390750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).