4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile

C15H20FN3O — CID 115963662

IUPAC4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCOC1CCN(Cc2ccc(C#N)cc2F)C(CN)C1
InChIInChI=1S/C15H20FN3O/c1-20-14-4-5-19(13(7-14)9-18)10-12-3-2-11(8-17)6-15(12)16/h2-3,6,13-14H,4-5,7,9-10,18H2,1H3
InChIKeyGHAISNLACXESHN-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.64
Rot. Bonds4

About 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 115963662) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID115963662
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCOC1CCN(Cc2ccc(C#N)cc2F)C(CN)C1
InChIInChI=1S/C15H20FN3O/c1-20-14-4-5-19(13(7-14)9-18)10-12-3-2-11(8-17)6-15(12)16/h2-3,6,13-14H,4-5,7,9-10,18H2,1H3
InChIKeyGHAISNLACXESHN-UHFFFAOYSA-N
XLogP1.64
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
[4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843729
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112621961
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
CID 103353274
[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963817
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
[1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622776
[1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843737
[1-[(5-bromothiophen-3-yl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622693

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile (CID 115963662) is 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile is COC1CCN(Cc2ccc(C#N)cc2F)C(CN)C1.
What is the InChIKey of 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is GHAISNLACXESHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-20-14-4-5-19(13(7-14)9-18)10-12-3-2-11(8-17)6-15(12)16/h2-3,6,13-14H,4-5,7,9-10,18H2,1H3.
What are the key properties of 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 115963662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).