(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol

C21H31FN2O — CID 7297443

IUPAC(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCC(C)C)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O/c1-4-21(25)16-23(13-11-17(2)3)15-20-6-5-12-24(20)14-18-7-9-19(22)10-8-18/h5-10,12,17,21,25H,4,11,13-16H2,1-3H3/t21-/m0/s1
InChIKeyHTGJQZVDWVTSPY-NRFANRHFSA-N
MW346.49 g/mol
LogP4.29
Rot. Bonds10

About (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol

(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol (PubChem CID 7297443) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
PubChem CID7297443
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCC(C)C)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O/c1-4-21(25)16-23(13-11-17(2)3)15-20-6-5-12-24(20)14-18-7-9-19(22)10-8-18/h5-10,12,17,21,25H,4,11,13-16H2,1-3H3/t21-/m0/s1
InChIKeyHTGJQZVDWVTSPY-NRFANRHFSA-N
XLogP4.29
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol with MolForge

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
CID 24713180
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7350393
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol (CID 7297443) is (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol is CC[C@H](O)CN(CCC(C)C)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol?
The InChIKey is HTGJQZVDWVTSPY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-4-21(25)16-23(13-11-17(2)3)15-20-6-5-12-24(20)14-18-7-9-19(22)10-8-18/h5-10,12,17,21,25H,4,11,13-16H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol?
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol has a molecular weight of 346.49 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol is sourced from PubChem (CID 7297443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).