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

C16H15BrN2O — CID 78937287

IUPAC4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
SMILESC[C@H](N)c1cc(Br)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyDLUNSXDCLOOGEK-NSHDSACASA-N
MW331.21 g/mol
LogP3.92
Rot. Bonds4

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

4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile (PubChem CID 78937287) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
PubChem CID78937287
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
SMILESC[C@H](N)c1cc(Br)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyDLUNSXDCLOOGEK-NSHDSACASA-N
XLogP3.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 62369867
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 78953406
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
1-[2-[(4-bromophenyl)methoxy]phenyl]ethanamine
CID 60879192
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile (CID 78937287) is 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile is C[C@H](N)c1cc(Br)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile?
The InChIKey is DLUNSXDCLOOGEK-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11H,10,19H2,1H3/t11-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile?
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 78937287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).