2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile

C15H20FN3 — CID 79478979

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCCN1CCCC1CN(C)c1cccc(F)c1C#N
InChIInChI=1S/C15H20FN3/c1-3-19-9-5-6-12(19)11-18(2)15-8-4-7-14(16)13(15)10-17/h4,7-8,12H,3,5-6,9,11H2,1-2H3
InChIKeyBQXBIBLKXNEFPH-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.62
Rot. Bonds4

About 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile (PubChem CID 79478979) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
PubChem CID79478979
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCCN1CCCC1CN(C)c1cccc(F)c1C#N
InChIInChI=1S/C15H20FN3/c1-3-19-9-5-6-12(19)11-18(2)15-8-4-7-14(16)13(15)10-17/h4,7-8,12H,3,5-6,9,11H2,1-2H3
InChIKeyBQXBIBLKXNEFPH-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
CID 79314436
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 112822772
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
CID 79318756
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 79319283
2-(aminomethyl)-3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79303489
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
(1S)-1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanol
CID 79319401
2-[(1R)-1-aminopropyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 103959014
1-[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 79318550
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-6-fluorophenol
CID 112616372
3-chloro-2-(ethylaminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79310972

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile (CID 79478979) is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile is CCN1CCCC1CN(C)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The InChIKey is BQXBIBLKXNEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-3-19-9-5-6-12(19)11-18(2)15-8-4-7-14(16)13(15)10-17/h4,7-8,12H,3,5-6,9,11H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 79478979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).