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

C13H17BrN2O — CID 112621686

IUPAC2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
SMILESCc1cc(Br)cc(CC(C)N)c1OC(C)C#N
InChIInChI=1S/C13H17BrN2O/c1-8-4-12(14)6-11(5-9(2)16)13(8)17-10(3)7-15/h4,6,9-10H,5,16H2,1-3H3
InChIKeyNLGNTUCAQPSOPP-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.94
Rot. Bonds4

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

2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile (PubChem CID 112621686) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
PubChem CID112621686
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
SMILESCc1cc(Br)cc(CC(C)N)c1OC(C)C#N
InChIInChI=1S/C13H17BrN2O/c1-8-4-12(14)6-11(5-9(2)16)13(8)17-10(3)7-15/h4,6,9-10H,5,16H2,1-3H3
InChIKeyNLGNTUCAQPSOPP-UHFFFAOYSA-N
XLogP2.94
TPSA59.04 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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
CID 112621679
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621566
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile?
The IUPAC name of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile (CID 112621686) is 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile.
What is the SMILES notation for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile?
The canonical SMILES for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile is Cc1cc(Br)cc(CC(C)N)c1OC(C)C#N.
What is the InChIKey of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile?
The InChIKey is NLGNTUCAQPSOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-4-12(14)6-11(5-9(2)16)13(8)17-10(3)7-15/h4,6,9-10H,5,16H2,1-3H3.
What are the key properties of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile?
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile has a molecular weight of 297.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile is sourced from PubChem (CID 112621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).