4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile

C16H20N2O2 — CID 62065096

IUPAC4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCC2CCC=CO2)c1
InChIInChI=1S/C16H20N2O2/c17-9-2-4-11-19-15-8-5-6-14(12-15)18-13-16-7-1-3-10-20-16/h3,5-6,8,10,12,16,18H,1-2,4,7,11,13H2
InChIKeyJJVZQXSSMNSRME-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.47
Rot. Bonds7

About 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile

4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile (PubChem CID 62065096) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
PubChem CID62065096
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCC2CCC=CO2)c1
InChIInChI=1S/C16H20N2O2/c17-9-2-4-11-19-15-8-5-6-14(12-15)18-13-16-7-1-3-10-20-16/h3,5-6,8,10,12,16,18H,1-2,4,7,11,13H2
InChIKeyJJVZQXSSMNSRME-UHFFFAOYSA-N
XLogP3.47
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.47
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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
CID 62980984
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile
CID 107466686
4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
CID 80705014

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile (CID 62065096) is 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile is N#CCCCOc1cccc(NCC2CCC=CO2)c1.
What is the InChIKey of 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile?
The InChIKey is JJVZQXSSMNSRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-9-2-4-11-19-15-8-5-6-14(12-15)18-13-16-7-1-3-10-20-16/h3,5-6,8,10,12,16,18H,1-2,4,7,11,13H2.
What are the key properties of 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile?
4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile has a molecular weight of 272.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile is sourced from PubChem (CID 62065096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).