N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride

C11H14Cl4N2O2 — CID 120509155

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)COc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C11H13Cl3N2O2.ClH/c1-6(4-15)16-11(17)5-18-10-3-8(13)7(12)2-9(10)14;/h2-3,6H,4-5,15H2,1H3,(H,16,17);1H/t6-;/m0./s1
InChIKeyCZRVOJRBVBPZEJ-RGMNGODLSA-N
MW348.06 g/mol
LogP2.91
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride (PubChem CID 120509155) has the molecular formula C11H14Cl4N2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
PubChem CID120509155
Molecular FormulaC11H14Cl4N2O2
Molecular Weight348.06 g/mol
Exact Mass345.98
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)COc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C11H13Cl3N2O2.ClH/c1-6(4-15)16-11(17)5-18-10-3-8(13)7(12)2-9(10)14;/h2-3,6H,4-5,15H2,1H3,(H,16,17);1H/t6-;/m0./s1
InChIKeyCZRVOJRBVBPZEJ-RGMNGODLSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 120508613
N-[(2R)-1-methoxypropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832745
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915
N-[(2S)-1-aminopropan-2-yl]-2-(3,5-dichlorophenoxy)acetamide;hydrochloride
CID 120506340
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]oxyacetamide
CID 112550685
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226
N-(1-amino-2-methylpropan-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 119524297
N-[(2S)-1-aminopropan-2-yl]-2-(2,4-difluorophenoxy)acetamide;hydrochloride
CID 120507855
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride (CID 120509155) is N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride is C[C@@H](CN)NC(=O)COc1cc(Cl)c(Cl)cc1Cl.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride?
The InChIKey is CZRVOJRBVBPZEJ-RGMNGODLSA-N. The full InChI is InChI=1S/C11H13Cl3N2O2.ClH/c1-6(4-15)16-11(17)5-18-10-3-8(13)7(12)2-9(10)14;/h2-3,6H,4-5,15H2,1H3,(H,16,17);1H/t6-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride has a molecular weight of 348.06 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 120509155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).