2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide

C16H23N3O2 — CID 115958200

IUPAC2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCCC(N)Cc1cccc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C16H23N3O2/c1-3-14(18)10-13-7-4-6-12(2)16(13)21-11-15(20)19-9-5-8-17/h4,6-7,14H,3,5,9-11,18H2,1-2H3,(H,19,20)
InChIKeySIZIYXQTQBETOJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.68
Rot. Bonds8

About 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide

2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 115958200) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID115958200
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCCC(N)Cc1cccc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C16H23N3O2/c1-3-14(18)10-13-7-4-6-12(2)16(13)21-11-15(20)19-9-5-8-17/h4,6-7,14H,3,5,9-11,18H2,1-2H3,(H,19,20)
InChIKeySIZIYXQTQBETOJ-UHFFFAOYSA-N
XLogP1.68
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminobutyl)-6-methylphenoxy]-N-cyclopropylacetamide
CID 115958175
2-[2-(2-aminobutyl)-6-methoxyphenoxy]-N-propylacetamide
CID 60906912
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
2-[2-(aminomethyl)-6-ethoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 60879269
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 112614713
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
CID 112608784
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 115954541
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535
N-ethyl-2-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 112610064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide (CID 115958200) is 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide is CCC(N)Cc1cccc(C)c1OCC(=O)NCCC#N.
What is the InChIKey of 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is SIZIYXQTQBETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-14(18)10-13-7-4-6-12(2)16(13)21-11-15(20)19-9-5-8-17/h4,6-7,14H,3,5,9-11,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide?
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 289.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 115958200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).