2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile

C14H18FN3 — CID 63300323

IUPAC2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(Cc1ccc(F)cc1C#N)C1CCNC1
InChIInChI=1S/C14H18FN3/c1-2-18(14-5-6-17-9-14)10-11-3-4-13(15)7-12(11)8-16/h3-4,7,14,17H,2,5-6,9-10H2,1H3
InChIKeySPEQPEARWOTXMX-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.88
Rot. Bonds4

About 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile

2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile (PubChem CID 63300323) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile
PubChem CID63300323
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(Cc1ccc(F)cc1C#N)C1CCNC1
InChIInChI=1S/C14H18FN3/c1-2-18(14-5-6-17-9-14)10-11-3-4-13(15)7-12(11)8-16/h3-4,7,14,17H,2,5-6,9-10H2,1H3
InChIKeySPEQPEARWOTXMX-UHFFFAOYSA-N
XLogP1.88
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile
CID 63304215
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63300164
2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-4-fluorophenol
CID 107699202
5-fluoro-2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716523
N-[(2,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921538
N-ethyl-N-[(6-fluoroquinolin-8-yl)methyl]pyrrolidin-3-amine
CID 63300526
N-[(2,4-difluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297959
N-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 55244427
N-[(2-ethoxyphenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63299763
(3S)-N-benzyl-N-ethylpyrrolidin-3-amine
CID 66569411
N-benzyl-N-ethylpyrrolidin-3-amine
CID 53410837
5-[[ethyl(piperidin-3-yl)amino]methyl]-2-methoxybenzonitrile
CID 65341307

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile (CID 63300323) is 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile is CCN(Cc1ccc(F)cc1C#N)C1CCNC1.
What is the InChIKey of 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile?
The InChIKey is SPEQPEARWOTXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-2-18(14-5-6-17-9-14)10-11-3-4-13(15)7-12(11)8-16/h3-4,7,14,17H,2,5-6,9-10H2,1H3.
What are the key properties of 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile?
2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 63300323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).