2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol

C24H31FN2OS — CID 70895087

IUPAC2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol
SMILESCC(C)N(CC1CC=C(c2ccc(CN(C)CCO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C24H31FN2OS/c1-18(2)27(22-10-8-21(25)9-11-22)17-23-12-13-24(29-23)20-6-4-19(5-7-20)16-26(3)14-15-28/h4-11,13,18,23,28H,12,14-17H2,1-3H3
InChIKeyJVAUKJSCYUGMJZ-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.01
Rot. Bonds9

About 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol

2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol (PubChem CID 70895087) has the molecular formula C24H31FN2OS and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol
PubChem CID70895087
Molecular FormulaC24H31FN2OS
Molecular Weight414.59 g/mol
Exact Mass414.21
IUPAC Name2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol
SMILESCC(C)N(CC1CC=C(c2ccc(CN(C)CCO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C24H31FN2OS/c1-18(2)27(22-10-8-21(25)9-11-22)17-23-12-13-24(29-23)20-6-4-19(5-7-20)16-26(3)14-15-28/h4-11,13,18,23,28H,12,14-17H2,1-3H3
InChIKeyJVAUKJSCYUGMJZ-UHFFFAOYSA-N
XLogP5.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol with MolForge

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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-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]ethanol
CID 110921350
2-[methyl-[(4-phenylphenyl)methyl]amino]ethanol
CID 60683589
2-[(4-aminophenyl)methyl-methylamino]ethanol
CID 23507043
2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
CID 66726745
1-(4-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]propan-2-one
CID 62052606
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethanol
CID 110901993
1-(4-fluorophenyl)-3-[methyl-[(4-methylphenyl)methyl]amino]propan-1-ol
CID 62645449
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol (CID 70895087) is 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol is CC(C)N(CC1CC=C(c2ccc(CN(C)CCO)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol?
The InChIKey is JVAUKJSCYUGMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2OS/c1-18(2)27(22-10-8-21(25)9-11-22)17-23-12-13-24(29-23)20-6-4-19(5-7-20)16-26(3)14-15-28/h4-11,13,18,23,28H,12,14-17H2,1-3H3.
What are the key properties of 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol?
2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol has a molecular weight of 414.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol is sourced from PubChem (CID 70895087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).