2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine

C21H28FNO — CID 83975523

IUPAC2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
SMILESCCCCCCOc1ccc(CC(CN)c2ccccc2F)cc1
InChIInChI=1S/C21H28FNO/c1-2-3-4-7-14-24-19-12-10-17(11-13-19)15-18(16-23)20-8-5-6-9-21(20)22/h5-6,8-13,18H,2-4,7,14-16,23H2,1H3
InChIKeyUJCHJLLDNJJSAD-UHFFFAOYSA-N
MW329.46 g/mol
LogP5.07
Rot. Bonds10

About 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine

2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine (PubChem CID 83975523) has the molecular formula C21H28FNO and a molecular weight of 329.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
PubChem CID83975523
Molecular FormulaC21H28FNO
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
SMILESCCCCCCOc1ccc(CC(CN)c2ccccc2F)cc1
InChIInChI=1S/C21H28FNO/c1-2-3-4-7-14-24-19-12-10-17(11-13-19)15-18(16-23)20-8-5-6-9-21(20)22/h5-6,8-13,18H,2-4,7,14-16,23H2,1H3
InChIKeyUJCHJLLDNJJSAD-UHFFFAOYSA-N
XLogP5.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.46
LogP ≤ 55.07
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-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 112539034
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
3-(4-hexoxyphenyl)-2-naphthalen-2-ylpropan-1-amine
CID 19885262
2-(2-fluorophenyl)-3-[4-[(3-methylphenyl)methoxy]phenyl]propan-1-amine
CID 112539065
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282
3-(3-butoxyphenyl)-2-(2,5-difluorophenyl)propan-1-amine
CID 83975609
3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974227
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
(4-decoxyphenyl)methanamine
CID 55187501
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
4-(4-heptylphenoxy)butan-1-amine
CID 164576429

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The IUPAC name of 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine (CID 83975523) is 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The canonical SMILES for 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine is CCCCCCOc1ccc(CC(CN)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
The InChIKey is UJCHJLLDNJJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO/c1-2-3-4-7-14-24-19-12-10-17(11-13-19)15-18(16-23)20-8-5-6-9-21(20)22/h5-6,8-13,18H,2-4,7,14-16,23H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine?
2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine has a molecular weight of 329.46 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine is sourced from PubChem (CID 83975523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).