2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile

C12H13BrN2O — CID 61391071

IUPAC2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C12H13BrN2O/c13-11-3-1-2-9(8-15-10-4-5-10)12(11)16-7-6-14/h1-3,10,15H,4-5,7-8H2
InChIKeyBMBDRHQXHLGRAJ-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile

2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile (PubChem CID 61391071) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
PubChem CID61391071
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C12H13BrN2O/c13-11-3-1-2-9(8-15-10-4-5-10)12(11)16-7-6-14/h1-3,10,15H,4-5,7-8H2
InChIKeyBMBDRHQXHLGRAJ-UHFFFAOYSA-N
XLogP2.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-bromo-6-[(cyclopropylamino)methyl]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-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481504
N-[[3-bromo-2-[(2-bromophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499386
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
CID 115513176
N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
N-[[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 115953688
N-[[3-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 61390985
N-[[3-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 61493253
2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513
2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
CID 43778465

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile (CID 61391071) is 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile is N#CCOc1c(Br)cccc1CNC1CC1.
What is the InChIKey of 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The InChIKey is BMBDRHQXHLGRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-3-1-2-9(8-15-10-4-5-10)12(11)16-7-6-14/h1-3,10,15H,4-5,7-8H2.
What are the key properties of 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 61391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).