3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid

C18H20FNO5 — CID 12807456

IUPAC3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
SMILESCNCCC(Oc1ccc(F)cc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FNO.C2H2O4/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;3-1(4)2(5)6/h2-10,16,18H,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDHCOUFLPQVSDFW-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.71
Rot. Bonds6

About 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid

3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid (PubChem CID 12807456) has the molecular formula C18H20FNO5 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
PubChem CID12807456
Molecular FormulaC18H20FNO5
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC Name3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
SMILESCNCCC(Oc1ccc(F)cc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FNO.C2H2O4/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;3-1(4)2(5)6/h2-10,16,18H,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDHCOUFLPQVSDFW-UHFFFAOYSA-N
XLogP2.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid
CID 59941167
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229708
1,1-dimethyl-3-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]urea
CID 138738122
N-[2-(4-fluorophenoxy)-2-phenylethyl]-2-methylpropan-1-amine
CID 62454308
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
4-[3-(4-hydroxybutyl)-5-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229960

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid (CID 12807456) is 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid is CNCCC(Oc1ccc(F)cc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid?
The InChIKey is DHCOUFLPQVSDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO.C2H2O4/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;3-1(4)2(5)6/h2-10,16,18H,11-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid?
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid has a molecular weight of 349.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid is sourced from PubChem (CID 12807456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).