3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile

C15H20FN3 — CID 79314064

IUPAC3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CCCN1C
InChIInChI=1S/C15H20FN3/c1-18(11-14-4-3-7-19(14)2)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3
InChIKeyMQNDQNRHPRABAV-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.22
Rot. Bonds4

About 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile

3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile (PubChem CID 79314064) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
PubChem CID79314064
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CCCN1C
InChIInChI=1S/C15H20FN3/c1-18(11-14-4-3-7-19(14)2)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3
InChIKeyMQNDQNRHPRABAV-UHFFFAOYSA-N
XLogP2.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79303970
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
N-[(2-bromo-4-fluorophenyl)methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79315406
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]methanamine
CID 99931195
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2R)-1-methylpiperidin-2-yl]methanamine
CID 99931196
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350
4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
CID 79314734
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile (CID 79314064) is 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1F)CC1CCCN1C.
What is the InChIKey of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is MQNDQNRHPRABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-18(11-14-4-3-7-19(14)2)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,14H,3-4,7,10-11H2,1-2H3.
What are the key properties of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile?
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 79314064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).