2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine

C21H27F2NO — CID 112539034

IUPAC2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
SMILESCCCCCCOc1ccc(CC(CN)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H27F2NO/c1-2-3-4-5-12-25-19-9-6-16(7-10-19)13-17(15-24)20-11-8-18(22)14-21(20)23/h6-11,14,17H,2-5,12-13,15,24H2,1H3
InChIKeyFJSHYGBUOIKFLL-UHFFFAOYSA-N
MW347.45 g/mol
LogP5.21
Rot. Bonds10

About 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine

2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine (PubChem CID 112539034) has the molecular formula C21H27F2NO and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
PubChem CID112539034
Molecular FormulaC21H27F2NO
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
SMILESCCCCCCOc1ccc(CC(CN)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H27F2NO/c1-2-3-4-5-12-25-19-9-6-16(7-10-19)13-17(15-24)20-11-8-18(22)14-21(20)23/h6-11,14,17H,2-5,12-13,15,24H2,1H3
InChIKeyFJSHYGBUOIKFLL-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 55.21
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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Related Compounds

2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 83975523
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
2-(2,4-difluorophenyl)-3-(4-methylphenyl)propan-1-amine
CID 83975158
3-(3-butoxyphenyl)-2-(2,5-difluorophenyl)propan-1-amine
CID 83975609
3-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)propan-1-amine
CID 83975162
3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974227
2-(2-ethoxy-5-fluorophenyl)-3-(4-ethoxyphenyl)propan-1-amine
CID 83974772
3-(4-hexoxyphenyl)-2-naphthalen-2-ylpropan-1-amine
CID 19885262
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282
4-[3-amino-2-(2,4-difluorophenyl)propyl]-2-ethoxyphenol
CID 83975161
2-(2,4-diethoxyphenyl)-3-(4-fluorophenyl)propan-1-amine
CID 83973179
1-(2-fluoro-4-heptoxyphenyl)ethanamine
CID 107715824

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine (CID 112539034) is 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine is CCCCCCOc1ccc(CC(CN)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The InChIKey is FJSHYGBUOIKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO/c1-2-3-4-5-12-25-19-9-6-16(7-10-19)13-17(15-24)20-11-8-18(22)14-21(20)23/h6-11,14,17H,2-5,12-13,15,24H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine has a molecular weight of 347.45 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine is sourced from PubChem (CID 112539034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).