3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile

C17H18N2O2 — CID 82000539

IUPAC3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc([C@@H](C)N)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-12(19)16-7-6-15(20-2)9-17(16)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1
InChIKeyRKYCGXZUUWHKOM-GFCCVEGCSA-N
MW282.34 g/mol
LogP3.17
Rot. Bonds5

About 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile

3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile (PubChem CID 82000539) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
PubChem CID82000539
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc([C@@H](C)N)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-12(19)16-7-6-15(20-2)9-17(16)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1
InChIKeyRKYCGXZUUWHKOM-GFCCVEGCSA-N
XLogP3.17
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
CID 61269472
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methoxyphenyl]ethanamine
CID 82002712
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
CID 78947136
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile (CID 82000539) is 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile is COc1ccc([C@@H](C)N)c(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is RKYCGXZUUWHKOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(19)16-7-6-15(20-2)9-17(16)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile?
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 82000539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).