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

C16H23N3O2 — CID 115963753

IUPAC3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(OC)CC1CN
InChIInChI=1S/C16H23N3O2/c1-20-15-5-6-19(14(8-15)10-18)11-13-7-12(9-17)3-4-16(13)21-2/h3-4,7,14-15H,5-6,8,10-11,18H2,1-2H3
InChIKeyKEUNGJHISBZUIS-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.50
Rot. Bonds5

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

3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile (PubChem CID 115963753) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
PubChem CID115963753
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(OC)CC1CN
InChIInChI=1S/C16H23N3O2/c1-20-15-5-6-19(14(8-15)10-18)11-13-7-12(9-17)3-4-16(13)21-2/h3-4,7,14-15H,5-6,8,10-11,18H2,1-2H3
InChIKeyKEUNGJHISBZUIS-UHFFFAOYSA-N
XLogP1.50
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
[4-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-2-yl]methanamine
CID 115963149
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
4-methoxy-3-[[(3-methoxycyclobutyl)amino]methyl]benzonitrile
CID 114119316
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
CID 103353274
[4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843729
[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
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
[1-(1-benzothiophen-3-ylmethyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963060

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile (CID 115963753) is 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCC(OC)CC1CN.
What is the InChIKey of 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile?
The InChIKey is KEUNGJHISBZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-20-15-5-6-19(14(8-15)10-18)11-13-7-12(9-17)3-4-16(13)21-2/h3-4,7,14-15H,5-6,8,10-11,18H2,1-2H3.
What are the key properties of 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile?
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile has a molecular weight of 289.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 115963753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).