3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

C16H26FNO2 — CID 81095108

IUPAC3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCOC(CCNC(C)c1ccc(C)c(F)c1)OCC
InChIInChI=1S/C16H26FNO2/c1-5-19-16(20-6-2)9-10-18-13(4)14-8-7-12(3)15(17)11-14/h7-8,11,13,16,18H,5-6,9-10H2,1-4H3
InChIKeyPOXSMRBSVQPWJT-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.57
Rot. Bonds9

About 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (PubChem CID 81095108) has the molecular formula C16H26FNO2 and a molecular weight of 283.39 g/mol. Its IUPAC name is 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
PubChem CID81095108
Molecular FormulaC16H26FNO2
Molecular Weight283.39 g/mol
Exact Mass283.19
IUPAC Name3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCOC(CCNC(C)c1ccc(C)c(F)c1)OCC
InChIInChI=1S/C16H26FNO2/c1-5-19-16(20-6-2)9-10-18-13(4)14-8-7-12(3)15(17)11-14/h7-8,11,13,16,18H,5-6,9-10H2,1-4H3
InChIKeyPOXSMRBSVQPWJT-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (CID 81095108) is 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is CCOC(CCNC(C)c1ccc(C)c(F)c1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is POXSMRBSVQPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2/c1-5-19-16(20-6-2)9-10-18-13(4)14-8-7-12(3)15(17)11-14/h7-8,11,13,16,18H,5-6,9-10H2,1-4H3.
What are the key properties of 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 283.39 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 81095108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).