2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile

C16H13BrN2O2 — CID 107797709

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrN2O2/c1-10(11-3-5-15-16(6-11)21-9-20-15)19-14-7-13(17)4-2-12(14)8-18/h2-7,10,19H,9H2,1H3
InChIKeySJFKLIULLZQMJX-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.22
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile (PubChem CID 107797709) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
PubChem CID107797709
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrN2O2/c1-10(11-3-5-15-16(6-11)21-9-20-15)19-14-7-13(17)4-2-12(14)8-18/h2-7,10,19H,9H2,1H3
InChIKeySJFKLIULLZQMJX-UHFFFAOYSA-N
XLogP4.22
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
CID 43178626
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
CID 107797478
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile (CID 107797709) is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile is CC(Nc1cc(Br)ccc1C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile?
The InChIKey is SJFKLIULLZQMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10(11-3-5-15-16(6-11)21-9-20-15)19-14-7-13(17)4-2-12(14)8-18/h2-7,10,19H,9H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile?
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile has a molecular weight of 345.20 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile is sourced from PubChem (CID 107797709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).