2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile

C15H11BrN2O2 — CID 82708415

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H11BrN2O2/c16-12-4-5-13(11(6-12)7-17)18-8-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,8-9H2
InChIKeyCDWSSGMBUQIABB-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.66
Rot. Bonds3

About 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile

2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile (PubChem CID 82708415) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
PubChem CID82708415
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H11BrN2O2/c16-12-4-5-13(11(6-12)7-17)18-8-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,8-9H2
InChIKeyCDWSSGMBUQIABB-UHFFFAOYSA-N
XLogP3.66
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile (CID 82708415) is 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile is N#Cc1cc(Br)ccc1NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile?
The InChIKey is CDWSSGMBUQIABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-12-4-5-13(11(6-12)7-17)18-8-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile?
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile has a molecular weight of 331.17 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile is sourced from PubChem (CID 82708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).