2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile

C12H13BrN2O — CID 60883120

IUPAC2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1CNC1CC1
InChIInChI=1S/C12H13BrN2O/c13-10-1-4-12(16-6-5-14)9(7-10)8-15-11-2-3-11/h1,4,7,11,15H,2-3,6,8H2
InChIKeyFCOWVHQOBKQDQL-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile

2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile (PubChem CID 60883120) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
PubChem CID60883120
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1CNC1CC1
InChIInChI=1S/C12H13BrN2O/c13-10-1-4-12(16-6-5-14)9(7-10)8-15-11-2-3-11/h1,4,7,11,15H,2-3,6,8H2
InChIKeyFCOWVHQOBKQDQL-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-[4-bromo-2-[(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

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646884
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
N-[[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]cyclopropanamine
CID 103408983
N-[[5-bromo-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60881620
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[5-bromo-2-(2-butoxyethoxy)phenyl]methyl]cyclopropanamine
CID 61482948
2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
CID 169385065
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile (CID 60883120) is 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccc(Br)cc1CNC1CC1.
What is the InChIKey of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
The InChIKey is FCOWVHQOBKQDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-1-4-12(16-6-5-14)9(7-10)8-15-11-2-3-11/h1,4,7,11,15H,2-3,6,8H2.
What are the key properties of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[(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-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60883120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).