N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine

C24H27FN2O2 — CID 59191220

IUPACN'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
SMILESCCc1ccc(Oc2ccc(NCCCN)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C24H27FN2O2/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)27-14-6-13-26/h3-5,7-12,15-16,27H,2,6,13-14,17,26H2,1H3
InChIKeyPLGGYGFALJLDPP-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.52
Rot. Bonds10

About N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine

N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine (PubChem CID 59191220) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
PubChem CID59191220
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC NameN'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
SMILESCCc1ccc(Oc2ccc(NCCCN)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C24H27FN2O2/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)27-14-6-13-26/h3-5,7-12,15-16,27H,2,6,13-14,17,26H2,1H3
InChIKeyPLGGYGFALJLDPP-UHFFFAOYSA-N
XLogP5.52
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
CID 159701037
ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
CID 143582818
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
CID 68549012
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
CID 159581179
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
[4-(3-fluoro-4-phenylmethoxyphenoxy)phenyl]methanamine
CID 143961012
4-(4-ethyl-2-methoxyphenoxy)-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 59191244
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine?
The IUPAC name of N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine (CID 59191220) is N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine is CCc1ccc(Oc2ccc(NCCCN)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine?
The InChIKey is PLGGYGFALJLDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)27-14-6-13-26/h3-5,7-12,15-16,27H,2,6,13-14,17,26H2,1H3.
What are the key properties of N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine?
N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine has a molecular weight of 394.49 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine is sourced from PubChem (CID 59191220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).