3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine

C15H24FNO2 — CID 81093421

IUPAC3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1cccc(F)c1)OCC
InChIInChI=1S/C15H24FNO2/c1-3-18-15(19-4-2)9-11-17-10-8-13-6-5-7-14(16)12-13/h5-7,12,15,17H,3-4,8-11H2,1-2H3
InChIKeyUTKYDOKRNUAJQU-UHFFFAOYSA-N
MW269.36 g/mol
LogP2.75
Rot. Bonds10

About 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine

3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 81093421) has the molecular formula C15H24FNO2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
PubChem CID81093421
Molecular FormulaC15H24FNO2
Molecular Weight269.36 g/mol
Exact Mass269.18
IUPAC Name3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1cccc(F)c1)OCC
InChIInChI=1S/C15H24FNO2/c1-3-18-15(19-4-2)9-11-17-10-8-13-6-5-7-14(16)12-13/h5-7,12,15,17H,3-4,8-11H2,1-2H3
InChIKeyUTKYDOKRNUAJQU-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diethoxypropyl)-3-fluorobenzene
CID 146004750
3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 107852059
N-[2-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83157209
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
N',N'-diethyl-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 43566239
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209
3,3-diethoxy-N-[1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81094494
N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202153
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
2-ethyl-N-[2-(3-fluorophenyl)ethyl]hexan-1-amine
CID 63488379
N-[2-(3-fluorophenyl)ethyl]pent-3-yn-1-amine
CID 104806276
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine (CID 81093421) is 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine is CCOC(CCNCCc1cccc(F)c1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is UTKYDOKRNUAJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO2/c1-3-18-15(19-4-2)9-11-17-10-8-13-6-5-7-14(16)12-13/h5-7,12,15,17H,3-4,8-11H2,1-2H3.
What are the key properties of 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine?
3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 269.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 81093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).