2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

C12H20FN3O — CID 113452860

IUPAC2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCc1cncc(F)c1
InChIInChI=1S/C12H20FN3O/c1-10(6-14-3-4-17-2)16-8-11-5-12(13)9-15-7-11/h5,7,9-10,14,16H,3-4,6,8H2,1-2H3
InChIKeyCPUJAAJBNDCJPJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.93
Rot. Bonds8

About 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (PubChem CID 113452860) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
PubChem CID113452860
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCc1cncc(F)c1
InChIInChI=1S/C12H20FN3O/c1-10(6-14-3-4-17-2)16-8-11-5-12(13)9-15-7-11/h5,7,9-10,14,16H,3-4,6,8H2,1-2H3
InChIKeyCPUJAAJBNDCJPJ-UHFFFAOYSA-N
XLogP0.93
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Morpholin-4-yl)-2-(pyrid-3-yl)ethylamine
CID 4988991
(2-(Morpholin-4-yl)ethyl)(pyridin-4-ylmethyl)amine
CID 3152379
2-[(Pyridin-3-ylmethyl)-amino]-ethanol
CID 3127274
1-(5-Fluoropyridin-3-yl)ethan-1-amine
CID 61519831
(2-Morpholin-4-yl-ethyl)-pyridin-3-ylmethyl-amine
CID 3152378
2,2-Diethoxy-n-(pyridin-3-ylmethyl)ethanamine
CID 252152
(3-Methoxy-propyl)-pyridin-4-ylmethyl-amine
CID 3153474
(2-Methoxyethyl)(pyridin-3-ylmethyl)amine
CID 4720010
(2-Methoxyethyl)((pyridin-2-yl)methyl)amine
CID 4723821
N-Methyl-5-(trifluoromethyl)-3-pyridinemethanamine
CID 15477317
1-(5-Fluoropyridin-3-yl)-3-methylbutan-1-amine
CID 61520340
1-(5-Fluoropyridin-3-yl)ethan-1-amine dihydrochloride
CID 71758281

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The IUPAC name of 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (CID 113452860) is 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is COCCNCC(C)NCc1cncc(F)c1.
What is the InChIKey of 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The InChIKey is CPUJAAJBNDCJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-10(6-14-3-4-17-2)16-8-11-5-12(13)9-15-7-11/h5,7,9-10,14,16H,3-4,6,8H2,1-2H3.
What are the key properties of 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine has a molecular weight of 241.31 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is sourced from PubChem (CID 113452860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).