2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile

C13H17BrN2O2 — CID 17155587

IUPAC2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCOc1cc(CNC(C)C)cc(Br)c1OCC#N
InChIInChI=1S/C13H17BrN2O2/c1-9(2)16-8-10-6-11(14)13(18-5-4-15)12(7-10)17-3/h6-7,9,16H,5,8H2,1-3H3
InChIKeyHGZSRNCDGQRUEV-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.86
Rot. Bonds6

About 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile

2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 17155587) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID17155587
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCOc1cc(CNC(C)C)cc(Br)c1OCC#N
InChIInChI=1S/C13H17BrN2O2/c1-9(2)16-8-10-6-11(14)13(18-5-4-15)12(7-10)17-3/h6-7,9,16H,5,8H2,1-3H3
InChIKeyHGZSRNCDGQRUEV-UHFFFAOYSA-N
XLogP2.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile (CID 17155587) is 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile is COc1cc(CNC(C)C)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is HGZSRNCDGQRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(2)16-8-10-6-11(14)13(18-5-4-15)12(7-10)17-3/h6-7,9,16H,5,8H2,1-3H3.
What are the key properties of 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 313.20 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 17155587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).