4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile

C17H18N2O — CID 63639624

IUPAC4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc([C@@H](C)N)c(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2O/c1-12-3-8-16(13(2)19)17(9-12)20-11-15-6-4-14(10-18)5-7-15/h3-9,13H,11,19H2,1-2H3/t13-/m1/s1
InChIKeyWMRJPZWQXPBWED-CYBMUJFWSA-N
MW266.34 g/mol
LogP3.47
Rot. Bonds4

About 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile

4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile (PubChem CID 63639624) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
PubChem CID63639624
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc([C@@H](C)N)c(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2O/c1-12-3-8-16(13(2)19)17(9-12)20-11-15-6-4-14(10-18)5-7-15/h3-9,13H,11,19H2,1-2H3/t13-/m1/s1
InChIKeyWMRJPZWQXPBWED-CYBMUJFWSA-N
XLogP3.47
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
(1S)-1-[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947366
4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 78953385
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 63888861
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78946962
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63650101
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054
(1S)-1-[4-methyl-2-(thiophen-3-ylmethoxy)phenyl]ethanamine
CID 78947153

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile (CID 63639624) is 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile is Cc1ccc([C@@H](C)N)c(OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile?
The InChIKey is WMRJPZWQXPBWED-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-3-8-16(13(2)19)17(9-12)20-11-15-6-4-14(10-18)5-7-15/h3-9,13H,11,19H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile?
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 63639624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).