2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile

C17H17BrN2O — CID 61402110

IUPAC2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCC(NCc1ccccc1Br)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(20-12-15-4-2-3-5-17(15)18)14-6-8-16(9-7-14)21-11-10-19/h2-9,13,20H,11-12H2,1H3
InChIKeyIGMSAVAWNNYSQO-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile

2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile (PubChem CID 61402110) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
PubChem CID61402110
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCC(NCc1ccccc1Br)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(20-12-15-4-2-3-5-17(15)18)14-6-8-16(9-7-14)21-11-10-19/h2-9,13,20H,11-12H2,1H3
InChIKeyIGMSAVAWNNYSQO-UHFFFAOYSA-N
XLogP4.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81347276
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
N-[(2-bromophenyl)methyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43221361
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
2-[4-[1-[(5-methylpyrazin-2-yl)methylamino]ethyl]phenoxy]acetonitrile
CID 62847896
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
CID 63378738
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile
CID 61390878
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
1-[4-(3-methylbutoxy)phenyl]-N-[(2-methylphenyl)methyl]ethanamine
CID 54803695

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile (CID 61402110) is 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile is CC(NCc1ccccc1Br)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile?
The InChIKey is IGMSAVAWNNYSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(20-12-15-4-2-3-5-17(15)18)14-6-8-16(9-7-14)21-11-10-19/h2-9,13,20H,11-12H2,1H3.
What are the key properties of 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 61402110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).