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

C15H20FN3 — CID 106614926

IUPAC3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(Cc1cc(F)cc(C#N)c1)CC1CCCN1
InChIInChI=1S/C15H20FN3/c1-2-19(11-15-4-3-5-18-15)10-13-6-12(9-17)7-14(16)8-13/h6-8,15,18H,2-5,10-11H2,1H3
InChIKeyBDDQHBSNNGYZMJ-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.27
Rot. Bonds5

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

3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile (PubChem CID 106614926) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
PubChem CID106614926
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(Cc1cc(F)cc(C#N)c1)CC1CCCN1
InChIInChI=1S/C15H20FN3/c1-2-19(11-15-4-3-5-18-15)10-13-6-12(9-17)7-14(16)8-13/h6-8,15,18H,2-5,10-11H2,1H3
InChIKeyBDDQHBSNNGYZMJ-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635781
N-[(3,5-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603533
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
N-[(3,5-difluorophenyl)methyl]-2-methoxy-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605797
N-ethyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 4715267
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106616244
3-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106620098
N-(pyridin-4-ylmethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine
CID 102819441
N-[(4-ethoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603504
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614885
4-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-2-fluorophenol
CID 107692162
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile (CID 106614926) is 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile is CCN(Cc1cc(F)cc(C#N)c1)CC1CCCN1.
What is the InChIKey of 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile?
The InChIKey is BDDQHBSNNGYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-2-19(11-15-4-3-5-18-15)10-13-6-12(9-17)7-14(16)8-13/h6-8,15,18H,2-5,10-11H2,1H3.
What are the key properties of 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile?
3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 106614926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).