4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile

C16H23N3O — CID 106792785

IUPAC4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CC(CN)CCC2C)ccc1C#N
InChIInChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-15(9-18)16(7-13)20-2/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3
InChIKeyGJUAGFIXVYVGOF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.13
Rot. Bonds4

About 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile

4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 106792785) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID106792785
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CC(CN)CCC2C)ccc1C#N
InChIInChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-15(9-18)16(7-13)20-2/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3
InChIKeyGJUAGFIXVYVGOF-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

5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
[1-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 65026475
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
[1-[(4-bromo-3-methylphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 66480996
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
[6-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methanamine
CID 54989394
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788296

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile (CID 106792785) is 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile is COc1cc(CN2CC(CN)CCC2C)ccc1C#N.
What is the InChIKey of 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is GJUAGFIXVYVGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-3-4-14(8-17)11-19(12)10-13-5-6-15(9-18)16(7-13)20-2/h5-7,12,14H,3-4,8,10-11,17H2,1-2H3.
What are the key properties of 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile?
4-[[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 4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106792785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).