N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine

C17H27FN2O — CID 63060536

IUPACN-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-21-12-9-19-14-15-7-8-17(16(18)13-15)20-10-5-3-2-4-6-11-20/h7-8,13,19H,2-6,9-12,14H2,1H3
InChIKeyOETHWQHIFJWTBT-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.33
Rot. Bonds6

About N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine

N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine (PubChem CID 63060536) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
PubChem CID63060536
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC NameN-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-21-12-9-19-14-15-7-8-17(16(18)13-15)20-10-5-3-2-4-6-11-20/h7-8,13,19H,2-6,9-12,14H2,1H3
InChIKeyOETHWQHIFJWTBT-UHFFFAOYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine (CID 63060536) is N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(N2CCCCCCC2)c(F)c1.
What is the InChIKey of N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The InChIKey is OETHWQHIFJWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-21-12-9-19-14-15-7-8-17(16(18)13-15)20-10-5-3-2-4-6-11-20/h7-8,13,19H,2-6,9-12,14H2,1H3.
What are the key properties of N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine has a molecular weight of 294.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).