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

C16H15BrN2O — CID 43721240

IUPAC2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1cccc(OCC#N)c1)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c1-12(13-4-2-5-14(17)10-13)19-15-6-3-7-16(11-15)20-9-8-18/h2-7,10-12,19H,9H2,1H3
InChIKeyGBNHRAJJAMZXRF-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.52
Rot. Bonds5

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

2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 43721240) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
PubChem CID43721240
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1cccc(OCC#N)c1)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c1-12(13-4-2-5-14(17)10-13)19-15-6-3-7-16(11-15)20-9-8-18/h2-7,10-12,19H,9H2,1H3
InChIKeyGBNHRAJJAMZXRF-UHFFFAOYSA-N
XLogP4.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetonitrile
CID 104652526
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
CID 43721074
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile (CID 43721240) is 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile is CC(Nc1cccc(OCC#N)c1)c1cccc(Br)c1.
What is the InChIKey of 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is GBNHRAJJAMZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-12(13-4-2-5-14(17)10-13)19-15-6-3-7-16(11-15)20-9-8-18/h2-7,10-12,19H,9H2,1H3.
What are the key properties of 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile?
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).