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

C15H20FN3 — CID 64765757

IUPAC2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC1CCCN(Cc2cc(F)ccc2C#N)C1CN
InChIInChI=1S/C15H20FN3/c1-11-3-2-6-19(15(11)9-18)10-13-7-14(16)5-4-12(13)8-17/h4-5,7,11,15H,2-3,6,9-10,18H2,1H3
InChIKeyGJKPWDLTPRTQJY-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.26
Rot. Bonds3

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

2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 64765757) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID64765757
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC1CCCN(Cc2cc(F)ccc2C#N)C1CN
InChIInChI=1S/C15H20FN3/c1-11-3-2-6-19(15(11)9-18)10-13-7-14(16)5-4-12(13)8-17/h4-5,7,11,15H,2-3,6,9-10,18H2,1H3
InChIKeyGJKPWDLTPRTQJY-UHFFFAOYSA-N
XLogP2.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,5-difluorophenyl)methyl]-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119925929
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
[1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 120841141
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965415
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile (CID 64765757) is 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile is CC1CCCN(Cc2cc(F)ccc2C#N)C1CN.
What is the InChIKey of 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is GJKPWDLTPRTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-11-3-2-6-19(15(11)9-18)10-13-7-14(16)5-4-12(13)8-17/h4-5,7,11,15H,2-3,6,9-10,18H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 64765757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).