3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile

C17H19N3O — CID 62888578

IUPAC3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCNCc1ccccc1OCc1cccnc1C#N
InChIInChI=1S/C17H19N3O/c1-2-9-19-12-14-6-3-4-8-17(14)21-13-15-7-5-10-20-16(15)11-18/h3-8,10,19H,2,9,12-13H2,1H3
InChIKeyPUHQZVGJVREQDA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds7

About 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile

3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 62888578) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID62888578
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCNCc1ccccc1OCc1cccnc1C#N
InChIInChI=1S/C17H19N3O/c1-2-9-19-12-14-6-3-4-8-17(14)21-13-15-7-5-10-20-16(15)11-18/h3-8,10,19H,2,9,12-13H2,1H3
InChIKeyPUHQZVGJVREQDA-UHFFFAOYSA-N
XLogP3.03
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
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

3-[[2-(2-aminobutyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62893783
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]pyridine-2-carbonitrile
CID 62895390
N-[[2-[(2-ethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496111
3-[(2-tert-butylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920098
3-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63323490
3-[[2-[(1S)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63364338
3-[[2-[1-(methylamino)ethyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 62895682
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
3-[[4-(ethylaminomethyl)-2-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 107686850
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 4716600
N-[[2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 62736402

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 62888578) is 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile is CCCNCc1ccccc1OCc1cccnc1C#N.
What is the InChIKey of 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is PUHQZVGJVREQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-9-19-12-14-6-3-4-8-17(14)21-13-15-7-5-10-20-16(15)11-18/h3-8,10,19H,2,9,12-13H2,1H3.
What are the key properties of 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile?
3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(propylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62888578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).