2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol

C27H31FN2O2 — CID 66726745

IUPAC2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
SMILESCC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+
InChIKeyCHUVRHPZFWYZBK-FOCLMDBBSA-N
MW434.56 g/mol
LogP4.60
Rot. Bonds9

About 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol

2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol (PubChem CID 66726745) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
PubChem CID66726745
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
SMILESCC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+
InChIKeyCHUVRHPZFWYZBK-FOCLMDBBSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
CID 58571289
2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid
CID 46199672
2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol
CID 70895087
4-(aminomethyl)-N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylaniline
CID 82915692
1-fluoro-4-[4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]phenyl]benzene
CID 21052442
N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
CID 112985063
4-methoxy-N-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 162612064
1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine
CID 175058365
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
4-(1-aminoethyl)-N-benzyl-N-propan-2-ylaniline
CID 43188769
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol (CID 66726745) is 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol is CC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The InChIKey is CHUVRHPZFWYZBK-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+.
What are the key properties of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol has a molecular weight of 434.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol is sourced from PubChem (CID 66726745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).