2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile

C17H15BrN2O — CID 43786452

IUPAC2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H15BrN2O/c18-13-3-6-17-15(11-13)16(8-10-21-17)20-14-4-1-12(2-5-14)7-9-19/h1-6,11,16,20H,7-8,10H2
InChIKeyXNSHZVXVNQZFQM-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.45
Rot. Bonds3

About 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile

2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile (PubChem CID 43786452) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
PubChem CID43786452
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H15BrN2O/c18-13-3-6-17-15(11-13)16(8-10-21-17)20-14-4-1-12(2-5-14)7-9-19/h1-6,11,16,20H,7-8,10H2
InChIKeyXNSHZVXVNQZFQM-UHFFFAOYSA-N
XLogP4.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile with MolForge

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Related Compounds

6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43785841
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-fluorobenzonitrile
CID 62316798
2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile
CID 61070621
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-chlorophenol
CID 107678719
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylphenol
CID 107700924
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43755539
6-bromo-N-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43777607
6-bromo-N-(2,6-dibromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 107597702
6-bromo-N-(5-bromo-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43787895
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile (CID 43786452) is 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2CCOc3ccc(Br)cc32)cc1.
What is the InChIKey of 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile?
The InChIKey is XNSHZVXVNQZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-13-3-6-17-15(11-13)16(8-10-21-17)20-14-4-1-12(2-5-14)7-9-19/h1-6,11,16,20H,7-8,10H2.
What are the key properties of 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile?
2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 43786452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).