N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine

C28H33F2NO — CID 23515000

IUPACN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCc1cccc(C)c1C(CNCCCc1ccccc1)OCCCc1c(F)cccc1F
InChIInChI=1S/C28H33F2NO/c1-21-10-6-11-22(2)28(21)27(20-31-18-8-14-23-12-4-3-5-13-23)32-19-9-15-24-25(29)16-7-17-26(24)30/h3-7,10-13,16-17,27,31H,8-9,14-15,18-20H2,1-2H3
InChIKeySRDDFEUJLCYQGY-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.49
Rot. Bonds12

About N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine

N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine (PubChem CID 23515000) has the molecular formula C28H33F2NO and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
PubChem CID23515000
Molecular FormulaC28H33F2NO
Molecular Weight437.57 g/mol
Exact Mass437.25
IUPAC NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCc1cccc(C)c1C(CNCCCc1ccccc1)OCCCc1c(F)cccc1F
InChIInChI=1S/C28H33F2NO/c1-21-10-6-11-22(2)28(21)27(20-31-18-8-14-23-12-4-3-5-13-23)32-19-9-15-24-25(29)16-7-17-26(24)30/h3-7,10-13,16-17,27,31H,8-9,14-15,18-20H2,1-2H3
InChIKeySRDDFEUJLCYQGY-UHFFFAOYSA-N
XLogP6.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.49
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 N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine (CID 23515000) is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine is Cc1cccc(C)c1C(CNCCCc1ccccc1)OCCCc1c(F)cccc1F.
What is the InChIKey of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is SRDDFEUJLCYQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO/c1-21-10-6-11-22(2)28(21)27(20-31-18-8-14-23-12-4-3-5-13-23)32-19-9-15-24-25(29)16-7-17-26(24)30/h3-7,10-13,16-17,27,31H,8-9,14-15,18-20H2,1-2H3.
What are the key properties of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine?
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 437.57 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 23515000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).