3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile

C17H24FN3 — CID 106635989

IUPAC3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1F)CC1CCCCN1
InChIInChI=1S/C17H24FN3/c1-2-9-21(13-16-5-3-4-8-20-16)12-15-7-6-14(11-19)10-17(15)18/h6-7,10,16,20H,2-5,8-9,12-13H2,1H3
InChIKeyAAJRBBVRHTYYAF-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.05
Rot. Bonds6

About 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile

3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile (PubChem CID 106635989) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
PubChem CID106635989
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1F)CC1CCCCN1
InChIInChI=1S/C17H24FN3/c1-2-9-21(13-16-5-3-4-8-20-16)12-15-7-6-14(11-19)10-17(15)18/h6-7,10,16,20H,2-5,8-9,12-13H2,1H3
InChIKeyAAJRBBVRHTYYAF-UHFFFAOYSA-N
XLogP3.05
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
3-fluoro-5-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635781
N-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968
N-[(2,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603805
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617879
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615580
2-[(2,4-difluorophenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606887

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile (CID 106635989) is 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1F)CC1CCCCN1.
What is the InChIKey of 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile?
The InChIKey is AAJRBBVRHTYYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-2-9-21(13-16-5-3-4-8-20-16)12-15-7-6-14(11-19)10-17(15)18/h6-7,10,16,20H,2-5,8-9,12-13H2,1H3.
What are the key properties of 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile?
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).