2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol

C21H31FN2O — CID 7415378

IUPAC2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol
SMILESCC(C)CCN(Cc1cccn1Cc1cccc(F)c1)C(C)(C)CO
InChIInChI=1S/C21H31FN2O/c1-17(2)10-12-24(21(3,4)16-25)15-20-9-6-11-23(20)14-18-7-5-8-19(22)13-18/h5-9,11,13,17,25H,10,12,14-16H2,1-4H3
InChIKeyMHDKYNFFMPPRGX-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.29
Rot. Bonds9

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

2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol (PubChem CID 7415378) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol
PubChem CID7415378
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol
SMILESCC(C)CCN(Cc1cccn1Cc1cccc(F)c1)C(C)(C)CO
InChIInChI=1S/C21H31FN2O/c1-17(2)10-12-24(21(3,4)16-25)15-20-9-6-11-23(20)14-18-7-5-8-19(22)13-18/h5-9,11,13,17,25H,10,12,14-16H2,1-4H3
InChIKeyMHDKYNFFMPPRGX-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7337516
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 7237475
2-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-morpholin-4-ylethyl)amino]-2-methylpropan-1-ol
CID 7207228
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4660975
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol (CID 7415378) is 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol is CC(C)CCN(Cc1cccn1Cc1cccc(F)c1)C(C)(C)CO.
What is the InChIKey of 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol?
The InChIKey is MHDKYNFFMPPRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-17(2)10-12-24(21(3,4)16-25)15-20-9-6-11-23(20)14-18-7-5-8-19(22)13-18/h5-9,11,13,17,25H,10,12,14-16H2,1-4H3.
What are the key properties of 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol?
2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol has a molecular weight of 346.49 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 7415378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).