2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine

C16H18FNO — CID 2063796

IUPAC2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2ccc(F)cc2)c1
InChIInChI=1S/C16H18FNO/c1-19-16-4-2-3-14(11-16)12-18-10-9-13-5-7-15(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKBPKTCOYKKWYTQ-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine

2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 2063796) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID2063796
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2ccc(F)cc2)c1
InChIInChI=1S/C16H18FNO/c1-19-16-4-2-3-14(11-16)12-18-10-9-13-5-7-15(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKBPKTCOYKKWYTQ-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 2063796) is 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCc2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is KBPKTCOYKKWYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-19-16-4-2-3-14(11-16)12-18-10-9-13-5-7-15(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 259.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2063796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).