2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol

C21H31FN2O — CID 57419227

IUPAC2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol
SMILESCCC(C)N(CC(O)c1cccn1Cc1ccccc1F)C(C)CC
InChIInChI=1S/C21H31FN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
InChIKeyFXQMNNHPOYWWKI-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.61
Rot. Bonds9

About 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol

2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol (PubChem CID 57419227) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol.

Molecular Properties

Compound Name2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol
PubChem CID57419227
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol
SMILESCCC(C)N(CC(O)c1cccn1Cc1ccccc1F)C(C)CC
InChIInChI=1S/C21H31FN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
InChIKeyFXQMNNHPOYWWKI-UHFFFAOYSA-N
XLogP4.61
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol?
The IUPAC name of 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol (CID 57419227) is 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol.
What is the SMILES notation for 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol?
The canonical SMILES for 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol is CCC(C)N(CC(O)c1cccn1Cc1ccccc1F)C(C)CC.
What is the InChIKey of 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol?
The InChIKey is FXQMNNHPOYWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3.
What are the key properties of 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol?
2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol has a molecular weight of 346.49 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(butan-2-yl)amino]-1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]ethanol is sourced from PubChem (CID 57419227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).