3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile

C16H15BrN2O2 — CID 103567840

IUPAC3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc([C@@H](C)N)cc2Br)c1
InChIInChI=1S/C16H15BrN2O2/c1-10(19)12-3-4-16(15(17)7-12)21-14-6-11(9-18)5-13(8-14)20-2/h3-8,10H,19H2,1-2H3/t10-/m1/s1
InChIKeyUQTOGGUPPQNJBF-SNVBAGLBSA-N
MW347.21 g/mol
LogP4.14
Rot. Bonds4

About 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile

3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile (PubChem CID 103567840) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile
PubChem CID103567840
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc([C@@H](C)N)cc2Br)c1
InChIInChI=1S/C16H15BrN2O2/c1-10(19)12-3-4-16(15(17)7-12)21-14-6-11(9-18)5-13(8-14)20-2/h3-8,10H,19H2,1-2H3/t10-/m1/s1
InChIKeyUQTOGGUPPQNJBF-SNVBAGLBSA-N
XLogP4.14
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
CID 63532122
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1R)-1-[4-(3,5-dimethoxyphenoxy)phenyl]ethanamine
CID 78938156
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile (CID 103567840) is 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ccc([C@@H](C)N)cc2Br)c1.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile?
The InChIKey is UQTOGGUPPQNJBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10(19)12-3-4-16(15(17)7-12)21-14-6-11(9-18)5-13(8-14)20-2/h3-8,10H,19H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile?
3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile has a molecular weight of 347.21 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).