2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile

C12H15BrN2O — CID 112621566

IUPAC2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
SMILESCc1cc(Br)cc(CCN)c1OC(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-8-5-11(13)6-10(3-4-14)12(8)16-9(2)7-15/h5-6,9H,3-4,14H2,1-2H3
InChIKeyYJYNIMAFWXYTJU-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.55
Rot. Bonds4

About 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile

2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile (PubChem CID 112621566) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
PubChem CID112621566
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
SMILESCc1cc(Br)cc(CCN)c1OC(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-8-5-11(13)6-10(3-4-14)12(8)16-9(2)7-15/h5-6,9H,3-4,14H2,1-2H3
InChIKeyYJYNIMAFWXYTJU-UHFFFAOYSA-N
XLogP2.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621686
2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
2-(5-bromo-3-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107885585
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
2-[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]ethanamine
CID 115962662
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
CID 112621679
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
2-(4-bromo-2,6-dichlorophenoxy)propanenitrile
CID 22688575
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile?
The IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile (CID 112621566) is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile.
What is the SMILES notation for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile?
The canonical SMILES for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile is Cc1cc(Br)cc(CCN)c1OC(C)C#N.
What is the InChIKey of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile?
The InChIKey is YJYNIMAFWXYTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-5-11(13)6-10(3-4-14)12(8)16-9(2)7-15/h5-6,9H,3-4,14H2,1-2H3.
What are the key properties of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile?
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile has a molecular weight of 283.17 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile is sourced from PubChem (CID 112621566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).