2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile

C17H18N2O2 — CID 63366594

IUPAC2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc([C@@H](C)N)ccc1OCc1ccccc1C#N
InChIInChI=1S/C17H18N2O2/c1-12(19)13-7-8-16(17(9-13)20-2)21-11-15-6-4-3-5-14(15)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1
InChIKeyYHGVXDXDIMEWAI-GFCCVEGCSA-N
MW282.34 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 63366594) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID63366594
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc([C@@H](C)N)ccc1OCc1ccccc1C#N
InChIInChI=1S/C17H18N2O2/c1-12(19)13-7-8-16(17(9-13)20-2)21-11-15-6-4-3-5-14(15)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1
InChIKeyYHGVXDXDIMEWAI-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

2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
(1S)-1-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930423
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
1-[4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60877895

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 63366594) is 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc([C@@H](C)N)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is YHGVXDXDIMEWAI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(19)13-7-8-16(17(9-13)20-2)21-11-15-6-4-3-5-14(15)10-18/h3-9,12H,11,19H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(1R)-1-aminoethyl]-2-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 2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 63366594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).