3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile

C17H18N2O — CID 60879214

IUPAC3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCCC(N)c1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16H,2,12,19H2,1H3
InChIKeyBWAZWDFPXRGANC-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.55
Rot. Bonds5

About 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile

3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile (PubChem CID 60879214) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
PubChem CID60879214
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCCC(N)c1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16H,2,12,19H2,1H3
InChIKeyBWAZWDFPXRGANC-UHFFFAOYSA-N
XLogP3.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
1-[2-[(3-bromophenyl)methoxy]phenyl]propan-1-amine
CID 60879213
5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879480
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
CID 103959200
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
1-[2-(pyridin-3-ylmethoxy)phenyl]propan-1-amine
CID 16782190

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile (CID 60879214) is 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile is CCC(N)c1ccccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The InChIKey is BWAZWDFPXRGANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16H,2,12,19H2,1H3.
What are the key properties of 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile?
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60879214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).