N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine

C25H31FN2O — CID 46128360

IUPACN-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(CN(Cc2cccn2Cc2ccccc2F)C(C)C(C)C)cc1
InChIInChI=1S/C25H31FN2O/c1-19(2)20(3)28(16-21-11-13-24(29-4)14-12-21)18-23-9-7-15-27(23)17-22-8-5-6-10-25(22)26/h5-15,19-20H,16-18H2,1-4H3
InChIKeyGLLMXISXIFOXJC-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.73
Rot. Bonds9

About N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine

N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 46128360) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
PubChem CID46128360
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(CN(Cc2cccn2Cc2ccccc2F)C(C)C(C)C)cc1
InChIInChI=1S/C25H31FN2O/c1-19(2)20(3)28(16-21-11-13-24(29-4)14-12-21)18-23-9-7-15-27(23)17-22-8-5-6-10-25(22)26/h5-15,19-20H,16-18H2,1-4H3
InChIKeyGLLMXISXIFOXJC-UHFFFAOYSA-N
XLogP5.73
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]propan-2-ol
CID 42794741
methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 42795112
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 93116791
2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
CID 7261694
N-[[1-[(2-fluorophenyl)methyl]imidazol-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 42818627
1-fluoro-2-[(4-methoxyphenyl)methyl]benzene
CID 57312860
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-methoxypropan-2-ol
CID 42794797
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 42794758
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine (CID 46128360) is N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine is COc1ccc(CN(Cc2cccn2Cc2ccccc2F)C(C)C(C)C)cc1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is GLLMXISXIFOXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-19(2)20(3)28(16-21-11-13-24(29-4)14-12-21)18-23-9-7-15-27(23)17-22-8-5-6-10-25(22)26/h5-15,19-20H,16-18H2,1-4H3.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 394.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 46128360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).