3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile

C16H15ClN2O — CID 107658696

IUPAC3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11H,19H2,1-2H3/t11-/m1/s1
InChIKeyVEMGQUOKNHYUSK-LLVKDONJSA-N
MW286.76 g/mol
LogP4.33
Rot. Bonds3

About 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile

3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile (PubChem CID 107658696) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
PubChem CID107658696
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11H,19H2,1-2H3/t11-/m1/s1
InChIKeyVEMGQUOKNHYUSK-LLVKDONJSA-N
XLogP4.33
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687
1-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]ethanamine
CID 62910856
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967
3-aminooxy-4-methylbenzonitrile
CID 130500377
(1R)-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]ethanol
CID 78941592
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile (CID 107658696) is 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc([C@@H](C)N)cc1Cl.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile?
The InChIKey is VEMGQUOKNHYUSK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11H,19H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile?
3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107658696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).