2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile

C16H19BrN2O — CID 65481504

IUPAC2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(Br)cccc2CNC2CC2)CC1
InChIInChI=1S/C16H19BrN2O/c17-14-3-1-2-12(10-19-13-4-5-13)15(14)20-11-16(6-7-16)8-9-18/h1-3,13,19H,4-8,10-11H2
InChIKeyMXGPAUMASAPDBQ-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.77
Rot. Bonds7

About 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65481504) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65481504
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(Br)cccc2CNC2CC2)CC1
InChIInChI=1S/C16H19BrN2O/c17-14-3-1-2-12(10-19-13-4-5-13)15(14)20-11-16(6-7-16)8-9-18/h1-3,13,19H,4-8,10-11H2
InChIKeyMXGPAUMASAPDBQ-UHFFFAOYSA-N
XLogP3.77
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-[(cyclopropylamino)methyl]-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 115953898
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071
N-[[3-bromo-2-[(2-bromophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499386
2-[1-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 112608780
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
2-[1-[[2-(chloromethyl)-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 112613357
1,3-dibromo-2-[[1-(bromomethyl)cyclopropyl]methoxy]benzene
CID 65008634
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
CID 115513176
N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
N-[[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 115953688
3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071699
N-[[3-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 61390985

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile (CID 65481504) is 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2c(Br)cccc2CNC2CC2)CC1.
What is the InChIKey of 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is MXGPAUMASAPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-14-3-1-2-12(10-19-13-4-5-13)15(14)20-11-16(6-7-16)8-9-18/h1-3,13,19H,4-8,10-11H2.
What are the key properties of 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 335.25 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65481504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).