2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile

C16H13BrN2O2 — CID 43722243

IUPAC2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14-7-12(8-15-16(14)21-10-20-15)9-19-13-3-1-11(2-4-13)5-6-18/h1-4,7-8,19H,5,9-10H2
InChIKeyBAKWKMHIUNCTQU-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.86
Rot. Bonds4

About 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile

2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile (PubChem CID 43722243) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
PubChem CID43722243
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14-7-12(8-15-16(14)21-10-20-15)9-19-13-3-1-11(2-4-13)5-6-18/h1-4,7-8,19H,5,9-10H2
InChIKeyBAKWKMHIUNCTQU-UHFFFAOYSA-N
XLogP3.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile (CID 43722243) is 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile is N#CCc1ccc(NCc2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile?
The InChIKey is BAKWKMHIUNCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14-7-12(8-15-16(14)21-10-20-15)9-19-13-3-1-11(2-4-13)5-6-18/h1-4,7-8,19H,5,9-10H2.
What are the key properties of 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile?
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile has a molecular weight of 345.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 43722243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).