5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile

C16H23N3O — CID 65340682

IUPAC5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CC(CN)CCC2C)cc1C#N
InChIInChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-16(20-2)15(7-13)9-18/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3
InChIKeyUWVLTOSITADJTB-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.13
Rot. Bonds4

About 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile

5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 65340682) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID65340682
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CC(CN)CCC2C)cc1C#N
InChIInChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-16(20-2)15(7-13)9-18/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3
InChIKeyUWVLTOSITADJTB-UHFFFAOYSA-N
XLogP2.13
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106792785
[1-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 65026475
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
[1-[(4-bromo-3-methylphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 66480996
5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 115752781
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
[6-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methanamine
CID 54989394
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile (CID 65340682) is 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(CN2CC(CN)CCC2C)cc1C#N.
What is the InChIKey of 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is UWVLTOSITADJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-16(20-2)15(7-13)9-18/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3.
What are the key properties of 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).