4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile

C16H17N3O — CID 60942993

IUPAC4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCc2ccccn2)c1
InChIInChI=1S/C16H17N3O/c17-9-2-4-11-20-16-8-5-7-14(12-16)19-13-15-6-1-3-10-18-15/h1,3,5-8,10,12,19H,2,4,11,13H2
InChIKeyXPTJVOMCVNMZDX-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.38
Rot. Bonds7

About 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile

4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile (PubChem CID 60942993) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
PubChem CID60942993
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCc2ccccn2)c1
InChIInChI=1S/C16H17N3O/c17-9-2-4-11-20-16-8-5-7-14(12-16)19-13-15-6-1-3-10-18-15/h1,3,5-8,10,12,19H,2,4,11,13H2
InChIKeyXPTJVOMCVNMZDX-UHFFFAOYSA-N
XLogP3.38
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
3-phenoxy-N-(pyridin-2-ylmethyl)aniline
CID 61369486
N-(pyridin-2-ylmethyl)-3-pyridin-2-yloxyaniline
CID 75518345
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
CID 62065096
4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
CID 106757585
2-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 81272878

Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile (CID 60942993) is 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile is N#CCCCOc1cccc(NCc2ccccn2)c1.
What is the InChIKey of 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile?
The InChIKey is XPTJVOMCVNMZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-9-2-4-11-20-16-8-5-7-14(12-16)19-13-15-6-1-3-10-18-15/h1,3,5-8,10,12,19H,2,4,11,13H2.
What are the key properties of 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile?
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile has a molecular weight of 267.33 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile is sourced from PubChem (CID 60942993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).