2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine

C27H31F2NO — CID 23514995

IUPAC2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine
SMILESCc1cccc(C)c1C(CNCCc1ccccc1)OCCCc1c(F)cccc1F
InChIInChI=1S/C27H31F2NO/c1-20-9-6-10-21(2)27(20)26(19-30-17-16-22-11-4-3-5-12-22)31-18-8-13-23-24(28)14-7-15-25(23)29/h3-7,9-12,14-15,26,30H,8,13,16-19H2,1-2H3
InChIKeyXMVWOJLXAGEMKY-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.10
Rot. Bonds11

About 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine

2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine (PubChem CID 23514995) has the molecular formula C27H31F2NO and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine.

Molecular Properties

Compound Name2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine
PubChem CID23514995
Molecular FormulaC27H31F2NO
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine
SMILESCc1cccc(C)c1C(CNCCc1ccccc1)OCCCc1c(F)cccc1F
InChIInChI=1S/C27H31F2NO/c1-20-9-6-10-21(2)27(20)26(19-30-17-16-22-11-4-3-5-12-22)31-18-8-13-23-24(28)14-7-15-25(23)29/h3-7,9-12,14-15,26,30H,8,13,16-19H2,1-2H3
InChIKeyXMVWOJLXAGEMKY-UHFFFAOYSA-N
XLogP6.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine?
The IUPAC name of 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine (CID 23514995) is 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine.
What is the SMILES notation for 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine?
The canonical SMILES for 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine is Cc1cccc(C)c1C(CNCCc1ccccc1)OCCCc1c(F)cccc1F.
What is the InChIKey of 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine?
The InChIKey is XMVWOJLXAGEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO/c1-20-9-6-10-21(2)27(20)26(19-30-17-16-22-11-4-3-5-12-22)31-18-8-13-23-24(28)14-7-15-25(23)29/h3-7,9-12,14-15,26,30H,8,13,16-19H2,1-2H3.
What are the key properties of 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine?
2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine has a molecular weight of 423.55 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine is sourced from PubChem (CID 23514995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).