4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile

C16H23N3O — CID 61203832

IUPAC4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
SMILESCNCC1CCCN(CCOc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H23N3O/c1-18-12-15-3-2-8-19(13-15)9-10-20-16-6-4-14(11-17)5-7-16/h4-7,15,18H,2-3,8-10,12-13H2,1H3
InChIKeyIZRLYTOIXXZRNN-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.87
Rot. Bonds6

About 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile

4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile (PubChem CID 61203832) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
PubChem CID61203832
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
SMILESCNCC1CCCN(CCOc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H23N3O/c1-18-12-15-3-2-8-19(13-15)9-10-20-16-6-4-14(11-17)5-7-16/h4-7,15,18H,2-3,8-10,12-13H2,1H3
InChIKeyIZRLYTOIXXZRNN-UHFFFAOYSA-N
XLogP1.87
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119921928
1-[4-[2-(3-ethylpiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62431792
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 95345982
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
6-[[(3R)-1-[2-(4-cyanophenoxy)ethyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145761
1-[1-[2-(2,6-dichlorophenoxy)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 61203648
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831
1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 63264028
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile (CID 61203832) is 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile is CNCC1CCCN(CCOc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile?
The InChIKey is IZRLYTOIXXZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-12-15-3-2-8-19(13-15)9-10-20-16-6-4-14(11-17)5-7-16/h4-7,15,18H,2-3,8-10,12-13H2,1H3.
What are the key properties of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile?
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 61203832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).