2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide

C14H19N3O2 — CID 78946994

IUPAC2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCc1ccc([C@@H](C)N)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C14H19N3O2/c1-10-4-5-12(11(2)16)13(8-10)19-9-14(18)17-7-3-6-15/h4-5,8,11H,3,7,9,16H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyKRQCKQYJONWHOD-LLVKDONJSA-N
MW261.32 g/mol
LogP1.42
Rot. Bonds6

About 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide

2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 78946994) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID78946994
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCc1ccc([C@@H](C)N)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C14H19N3O2/c1-10-4-5-12(11(2)16)13(8-10)19-9-14(18)17-7-3-6-15/h4-5,8,11H,3,7,9,16H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyKRQCKQYJONWHOD-LLVKDONJSA-N
XLogP1.42
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.42
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-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-(2-methylpropyl)acetamide
CID 78947098
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78947410
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718715
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-carbamoylacetamide
CID 63650860
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
2-[2-(1-aminoethyl)-4-methylphenoxy]-N-(3-methylbutyl)acetamide
CID 61486605
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide
CID 63649947

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide (CID 78946994) is 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide is Cc1ccc([C@@H](C)N)c(OCC(=O)NCCC#N)c1.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is KRQCKQYJONWHOD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-4-5-12(11(2)16)13(8-10)19-9-14(18)17-7-3-6-15/h4-5,8,11H,3,7,9,16H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide?
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 261.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 78946994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).