2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide

C15H20BrN3O2 — CID 115962971

IUPAC2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC(=O)NCC#N
InChIInChI=1S/C15H20BrN3O2/c1-3-13(18)8-11-7-12(16)6-10(2)15(11)21-9-14(20)19-5-4-17/h6-7,13H,3,5,8-9,18H2,1-2H3,(H,19,20)
InChIKeyYOSLRANWOXREIB-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.06
Rot. Bonds7

About 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide

2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide (PubChem CID 115962971) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
PubChem CID115962971
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC(=O)NCC#N
InChIInChI=1S/C15H20BrN3O2/c1-3-13(18)8-11-7-12(16)6-10(2)15(11)21-9-14(20)19-5-4-17/h6-7,13H,3,5,8-9,18H2,1-2H3,(H,19,20)
InChIKeyYOSLRANWOXREIB-UHFFFAOYSA-N
XLogP2.06
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
CID 115962903
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 115958200
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
CID 112621650
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962726
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide (CID 115962971) is 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide is CCC(N)Cc1cc(Br)cc(C)c1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is YOSLRANWOXREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-3-13(18)8-11-7-12(16)6-10(2)15(11)21-9-14(20)19-5-4-17/h6-7,13H,3,5,8-9,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide?
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 354.25 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 115962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).