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

C13H17BrN2O — CID 55146625

IUPAC2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)CNCc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-10(2)8-16-9-11-3-4-13(12(14)7-11)17-6-5-15/h3-4,7,10,16H,6,8-9H2,1-2H3
InChIKeyOWVLYFNDNIYCCQ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.10
Rot. Bonds6

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

2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile (PubChem CID 55146625) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
PubChem CID55146625
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)CNCc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-10(2)8-16-9-11-3-4-13(12(14)7-11)17-6-5-15/h3-4,7,10,16H,6,8-9H2,1-2H3
InChIKeyOWVLYFNDNIYCCQ-UHFFFAOYSA-N
XLogP3.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63776384
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 63062862
N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66141714
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
CID 63047238
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481510

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile (CID 55146625) is 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile is CC(C)CNCc1ccc(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile?
The InChIKey is OWVLYFNDNIYCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10(2)8-16-9-11-3-4-13(12(14)7-11)17-6-5-15/h3-4,7,10,16H,6,8-9H2,1-2H3.
What are the key properties of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile?
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 55146625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).