5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile

C16H22FN3 — CID 107936212

IUPAC5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCN2CCCCCC2)ccc1F
InChIInChI=1S/C16H22FN3/c17-16-6-5-14(11-15(16)12-18)13-19-7-10-20-8-3-1-2-4-9-20/h5-6,11,19H,1-4,7-10,13H2
InChIKeyHEHURMDERMBZIJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.66
Rot. Bonds5

About 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile

5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile (PubChem CID 107936212) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
PubChem CID107936212
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCN2CCCCCC2)ccc1F
InChIInChI=1S/C16H22FN3/c17-16-6-5-14(11-15(16)12-18)13-19-7-10-20-8-3-1-2-4-9-20/h5-6,11,19H,1-4,7-10,13H2
InChIKeyHEHURMDERMBZIJ-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216
2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 114012111
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile (CID 107936212) is 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile is N#Cc1cc(CNCCN2CCCCCC2)ccc1F.
What is the InChIKey of 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is HEHURMDERMBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c17-16-6-5-14(11-15(16)12-18)13-19-7-10-20-8-3-1-2-4-9-20/h5-6,11,19H,1-4,7-10,13H2.
What are the key properties of 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile?
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107936212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).