1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol

C21H32N2O — CID 42794643

IUPAC1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C21H32N2O/c1-4-21(24)17-22(14-12-18(2)3)16-20-11-8-13-23(20)15-19-9-6-5-7-10-19/h5-11,13,18,21,24H,4,12,14-17H2,1-3H3
InChIKeyLPGSIXKCFOERMN-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.16
Rot. Bonds10

About 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol

1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol (PubChem CID 42794643) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
PubChem CID42794643
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C21H32N2O/c1-4-21(24)17-22(14-12-18(2)3)16-20-11-8-13-23(20)15-19-9-6-5-7-10-19/h5-11,13,18,21,24H,4,12,14-17H2,1-3H3
InChIKeyLPGSIXKCFOERMN-UHFFFAOYSA-N
XLogP4.16
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol with MolForge

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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-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
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-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612
(2R)-1-[benzyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 7409827
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(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-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]propan-2-ol
CID 7338461
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol (CID 42794643) is 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol is CCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol?
The InChIKey is LPGSIXKCFOERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-21(24)17-22(14-12-18(2)3)16-20-11-8-13-23(20)15-19-9-6-5-7-10-19/h5-11,13,18,21,24H,4,12,14-17H2,1-3H3.
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol?
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol has a molecular weight of 328.50 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol is sourced from PubChem (CID 42794643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).