2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile

C17H17BrN2O — CID 61034921

IUPAC2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCC(NCc1cccc(OCC#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(15-5-7-16(18)8-6-15)20-12-14-3-2-4-17(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3
InChIKeySSBMPGMDXBURHR-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.20
Rot. Bonds6

About 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile

2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 61034921) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID61034921
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCC(NCc1cccc(OCC#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(15-5-7-16(18)8-6-15)20-12-14-3-2-4-17(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3
InChIKeySSBMPGMDXBURHR-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-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60955137
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
1-(4-bromophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43181981
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile (CID 61034921) is 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile is CC(NCc1cccc(OCC#N)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is SSBMPGMDXBURHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(15-5-7-16(18)8-6-15)20-12-14-3-2-4-17(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3.
What are the key properties of 2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile?
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]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-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 61034921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).