4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile

C15H14BrN3O — CID 78953406

IUPAC4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
SMILESC[C@H](N)c1cc(Br)ccc1OCc1ccnc(C#N)c1
InChIInChI=1S/C15H14BrN3O/c1-10(18)14-7-12(16)2-3-15(14)20-9-11-4-5-19-13(6-11)8-17/h2-7,10H,9,18H2,1H3/t10-/m0/s1
InChIKeyILQIKJYUBKLCDX-JTQLQIEISA-N
MW332.20 g/mol
LogP3.31
Rot. Bonds4

About 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile

4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 78953406) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
PubChem CID78953406
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
SMILESC[C@H](N)c1cc(Br)ccc1OCc1ccnc(C#N)c1
InChIInChI=1S/C15H14BrN3O/c1-10(18)14-7-12(16)2-3-15(14)20-9-11-4-5-19-13(6-11)8-17/h2-7,10H,9,18H2,1H3/t10-/m0/s1
InChIKeyILQIKJYUBKLCDX-JTQLQIEISA-N
XLogP3.31
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[[2-(aminomethyl)-4-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 63888036
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
4-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 78953410
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
4-[(4-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 63880574
4-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63888851
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
(1R)-1-[5-bromo-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]ethanamine
CID 103954533
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
(1S)-1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 78937400

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile (CID 78953406) is 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile is C[C@H](N)c1cc(Br)ccc1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is ILQIKJYUBKLCDX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-10(18)14-7-12(16)2-3-15(14)20-9-11-4-5-19-13(6-11)8-17/h2-7,10H,9,18H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile?
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 78953406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).