4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile

C18H20N2O — CID 114485078

IUPAC4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(CC(C)N)c1
InChIInChI=1S/C18H20N2O/c1-13-8-16(11-19)6-7-17(13)12-21-18-5-3-4-15(10-18)9-14(2)20/h3-8,10,14H,9,12,20H2,1-2H3
InChIKeyHUPRLUQGXYGYAW-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.34
Rot. Bonds5

About 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile

4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114485078) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
PubChem CID114485078
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(CC(C)N)c1
InChIInChI=1S/C18H20N2O/c1-13-8-16(11-19)6-7-17(13)12-21-18-5-3-4-15(10-18)9-14(2)20/h3-8,10,14H,9,12,20H2,1-2H3
InChIKeyHUPRLUQGXYGYAW-UHFFFAOYSA-N
XLogP3.34
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile (CID 114485078) is 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc(CC(C)N)c1.
What is the InChIKey of 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is HUPRLUQGXYGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-8-16(11-19)6-7-17(13)12-21-18-5-3-4-15(10-18)9-14(2)20/h3-8,10,14H,9,12,20H2,1-2H3.
What are the key properties of 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile?
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).