1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol

C17H23FN2O — CID 24713180

IUPAC1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(F)cc1)Cc1cccn1C
InChIInChI=1S/C17H23FN2O/c1-3-17(21)13-20(12-16-5-4-10-19(16)2)11-14-6-8-15(18)9-7-14/h4-10,17,21H,3,11-13H2,1-2H3
InChIKeyXCQJEIYEQOXKGX-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.94
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol

1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol (PubChem CID 24713180) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
PubChem CID24713180
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(F)cc1)Cc1cccn1C
InChIInChI=1S/C17H23FN2O/c1-3-17(21)13-20(12-16-5-4-10-19(16)2)11-14-6-8-15(18)9-7-14/h4-10,17,21H,3,11-13H2,1-2H3
InChIKeyXCQJEIYEQOXKGX-UHFFFAOYSA-N
XLogP2.94
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
(2R)-1-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
CID 93164869
(2R)-1-[benzyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 7409827
1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 42794999
1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
CID 24714414
1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
CID 42837041
2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]ethanol
CID 110880251
1-[bis[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007666
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
CID 51495593

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol (CID 24713180) is 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol is CCC(O)CN(Cc1ccc(F)cc1)Cc1cccn1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol?
The InChIKey is XCQJEIYEQOXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-3-17(21)13-20(12-16-5-4-10-19(16)2)11-14-6-8-15(18)9-7-14/h4-10,17,21H,3,11-13H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol?
1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol has a molecular weight of 290.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol is sourced from PubChem (CID 24713180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).