2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile

C13H17BrN2O — CID 55146051

IUPAC2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)(C)NCc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2,3)16-9-10-4-5-12(11(14)8-10)17-7-6-15/h4-5,8,16H,7,9H2,1-3H3
InChIKeyPKSNVVOMSQNHQD-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds4

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

2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile (PubChem CID 55146051) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
PubChem CID55146051
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)(C)NCc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2,3)16-9-10-4-5-12(11(14)8-10)17-7-6-15/h4-5,8,16H,7,9H2,1-3H3
InChIKeyPKSNVVOMSQNHQD-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
CID 63326558
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile (CID 55146051) is 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile is CC(C)(C)NCc1ccc(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile?
The InChIKey is PKSNVVOMSQNHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-13(2,3)16-9-10-4-5-12(11(14)8-10)17-7-6-15/h4-5,8,16H,7,9H2,1-3H3.
What are the key properties of 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile?
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 55146051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).