N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine

C30H33F2N — CID 89286011

IUPACN-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine
SMILESC=C(NC(CC)c1ccccc1)c1ccc(CCc2ccc(F)cc2F)c(C(C)=C(C)C)c1
InChIInChI=1S/C30H33F2N/c1-6-30(25-10-8-7-9-11-25)33-22(5)26-15-13-23(28(18-26)21(4)20(2)3)12-14-24-16-17-27(31)19-29(24)32/h7-11,13,15-19,30,33H,5-6,12,14H2,1-4H3
InChIKeyUMEJACYSVDWEKA-UHFFFAOYSA-N
MW445.60 g/mol
LogP8.27
Rot. Bonds9

About N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine

N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine (PubChem CID 89286011) has the molecular formula C30H33F2N and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine
PubChem CID89286011
Molecular FormulaC30H33F2N
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC NameN-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine
SMILESC=C(NC(CC)c1ccccc1)c1ccc(CCc2ccc(F)cc2F)c(C(C)=C(C)C)c1
InChIInChI=1S/C30H33F2N/c1-6-30(25-10-8-7-9-11-25)33-22(5)26-15-13-23(28(18-26)21(4)20(2)3)12-14-24-16-17-27(31)19-29(24)32/h7-11,13,15-19,30,33H,5-6,12,14H2,1-4H3
InChIKeyUMEJACYSVDWEKA-UHFFFAOYSA-N
XLogP8.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine?
The IUPAC name of N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine (CID 89286011) is N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine.
What is the SMILES notation for N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine?
The canonical SMILES for N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine is C=C(NC(CC)c1ccccc1)c1ccc(CCc2ccc(F)cc2F)c(C(C)=C(C)C)c1.
What is the InChIKey of N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine?
The InChIKey is UMEJACYSVDWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N/c1-6-30(25-10-8-7-9-11-25)33-22(5)26-15-13-23(28(18-26)21(4)20(2)3)12-14-24-16-17-27(31)19-29(24)32/h7-11,13,15-19,30,33H,5-6,12,14H2,1-4H3.
What are the key properties of N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine?
N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine has a molecular weight of 445.60 g/mol, XLogP of 8.27, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine is sourced from PubChem (CID 89286011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).