2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile

C14H19N3O — CID 80554089

IUPAC2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCC2CCCNC2)c1
InChIInChI=1S/C14H19N3O/c15-6-8-18-14-5-1-4-13(9-14)17-11-12-3-2-7-16-10-12/h1,4-5,9,12,16-17H,2-3,7-8,10-11H2
InChIKeyVURNQCUWVSISEM-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.00
Rot. Bonds5

About 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile

2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile (PubChem CID 80554089) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
PubChem CID80554089
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCC2CCCNC2)c1
InChIInChI=1S/C14H19N3O/c15-6-8-18-14-5-1-4-13(9-14)17-11-12-3-2-7-16-10-12/h1,4-5,9,12,16-17H,2-3,7-8,10-11H2
InChIKeyVURNQCUWVSISEM-UHFFFAOYSA-N
XLogP2.00
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018540
2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile
CID 114282790
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
CID 43721253
3-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020017
3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
CID 93481139
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
N-[3-(cyanomethoxy)phenyl]piperidine-4-carboxamide
CID 43708772
N-(piperidin-3-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 80553652
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
N-[4-[[3-(cyanomethoxy)anilino]methyl]cyclohexyl]butane-2-sulfonamide
CID 70938968
N-[3-(cyanomethoxy)phenyl]-2-cyclohexylacetamide
CID 43369129
N-[3-(cyanomethoxy)phenyl]-1-cyclohexylmethanesulfonamide
CID 61453579

Frequently Asked Questions

What is the IUPAC name of 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile (CID 80554089) is 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile is N#CCOc1cccc(NCC2CCCNC2)c1.
What is the InChIKey of 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile?
The InChIKey is VURNQCUWVSISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-6-8-18-14-5-1-4-13(9-14)17-11-12-3-2-7-16-10-12/h1,4-5,9,12,16-17H,2-3,7-8,10-11H2.
What are the key properties of 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile?
2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 80554089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).