4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile

C17H25N3 — CID 103353274

IUPAC4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
SMILESCCC1CCN(Cc2ccc(C#N)cc2C)C(CN)C1
InChIInChI=1S/C17H25N3/c1-3-14-6-7-20(17(9-14)11-19)12-16-5-4-15(10-18)8-13(16)2/h4-5,8,14,17H,3,6-7,9,11-12,19H2,1-2H3
InChIKeyMTYKOEAMKHFCCZ-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.82
Rot. Bonds4

About 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile

4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 103353274) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
PubChem CID103353274
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
SMILESCCC1CCN(Cc2ccc(C#N)cc2C)C(CN)C1
InChIInChI=1S/C17H25N3/c1-3-14-6-7-20(17(9-14)11-19)12-16-5-4-15(10-18)8-13(16)2/h4-5,8,14,17H,3,6-7,9,11-12,19H2,1-2H3
InChIKeyMTYKOEAMKHFCCZ-UHFFFAOYSA-N
XLogP2.82
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-2-yl]methanamine
CID 103351708
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
[1-[(2,5-dimethylphenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103351706
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
[1-[(2,3-difluorophenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103351610
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
CID 114480408
[1-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103353134
[1-[(4-bromophenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103351813
3-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-4-fluorobenzamide
CID 103353216

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile (CID 103353274) is 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile is CCC1CCN(Cc2ccc(C#N)cc2C)C(CN)C1.
What is the InChIKey of 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is MTYKOEAMKHFCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-14-6-7-20(17(9-14)11-19)12-16-5-4-15(10-18)8-13(16)2/h4-5,8,14,17H,3,6-7,9,11-12,19H2,1-2H3.
What are the key properties of 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile?
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 271.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 103353274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).