N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine

C18H22FN3O — CID 45229717

IUPACN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine
SMILESFc1cccc(C2(CNCCNc3cccnc3)CCOC2)c1
InChIInChI=1S/C18H22FN3O/c19-16-4-1-3-15(11-16)18(6-10-23-14-18)13-21-8-9-22-17-5-2-7-20-12-17/h1-5,7,11-12,21-22H,6,8-10,13-14H2
InChIKeyAJOMMUVGQMILAF-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.58
Rot. Bonds7

About N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine

N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine (PubChem CID 45229717) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine
PubChem CID45229717
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC NameN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine
SMILESFc1cccc(C2(CNCCNc3cccnc3)CCOC2)c1
InChIInChI=1S/C18H22FN3O/c19-16-4-1-3-15(11-16)18(6-10-23-14-18)13-21-8-9-22-17-5-2-7-20-12-17/h1-5,7,11-12,21-22H,6,8-10,13-14H2
InChIKeyAJOMMUVGQMILAF-UHFFFAOYSA-N
XLogP2.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine?
The IUPAC name of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine (CID 45229717) is N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine.
What is the SMILES notation for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine?
The canonical SMILES for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine is Fc1cccc(C2(CNCCNc3cccnc3)CCOC2)c1.
What is the InChIKey of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine?
The InChIKey is AJOMMUVGQMILAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-16-4-1-3-15(11-16)18(6-10-23-14-18)13-21-8-9-22-17-5-2-7-20-12-17/h1-5,7,11-12,21-22H,6,8-10,13-14H2.
What are the key properties of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine?
N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine has a molecular weight of 315.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-N'-pyridin-3-ylethane-1,2-diamine is sourced from PubChem (CID 45229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).