3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine

C12H18FNO — CID 4716365

IUPAC3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESCCOCCCNCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3
InChIKeyHGLNAHAPYWCNJL-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.34
Rot. Bonds7

About 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine

3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 4716365) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine
PubChem CID4716365
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESCCOCCCNCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3
InChIKeyHGLNAHAPYWCNJL-UHFFFAOYSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.34
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 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine (CID 4716365) is 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine is CCOCCCNCc1ccc(F)cc1.
What is the InChIKey of 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is HGLNAHAPYWCNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine?
3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 4716365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).