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

C17H18N2O — CID 60908416

IUPAC3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCC(N)Cc1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O/c1-13(19)9-16-7-2-3-8-17(16)20-12-15-6-4-5-14(10-15)11-18/h2-8,10,13H,9,12,19H2,1H3
InChIKeyDBVXZUIGVWNXLZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.03
Rot. Bonds5

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

3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile (PubChem CID 60908416) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
PubChem CID60908416
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCC(N)Cc1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O/c1-13(19)9-16-7-2-3-8-17(16)20-12-15-6-4-5-14(10-15)11-18/h2-8,10,13H,9,12,19H2,1H3
InChIKeyDBVXZUIGVWNXLZ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
2-[2-(2-aminopropyl)phenoxy]acetonitrile
CID 60907829
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile (CID 60908416) is 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile is CC(N)Cc1ccccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile?
The InChIKey is DBVXZUIGVWNXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13(19)9-16-7-2-3-8-17(16)20-12-15-6-4-5-14(10-15)11-18/h2-8,10,13H,9,12,19H2,1H3.
What are the key properties of 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile?
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60908416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).