4-(2,2-dichloroethylamino)-2-phenylbutanoic acid

C12H15Cl2NO2 — CID 67280218

IUPAC4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
SMILESO=C(O)C(CCNCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H15Cl2NO2/c13-11(14)8-15-7-6-10(12(16)17)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)
InChIKeyXXDJBEXQAINLAO-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.64
Rot. Bonds7

About 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid

4-(2,2-dichloroethylamino)-2-phenylbutanoic acid (PubChem CID 67280218) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
PubChem CID67280218
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
SMILESO=C(O)C(CCNCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H15Cl2NO2/c13-11(14)8-15-7-6-10(12(16)17)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)
InChIKeyXXDJBEXQAINLAO-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
CID 113493975
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
5-hydroxy-2-phenylpentanoic acid
CID 79006638
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
CID 70072802
2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
CID 106429398
5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid
CID 139938294

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid?
The IUPAC name of 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid (CID 67280218) is 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid?
The canonical SMILES for 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid is O=C(O)C(CCNCC(Cl)Cl)c1ccccc1.
What is the InChIKey of 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid?
The InChIKey is XXDJBEXQAINLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-11(14)8-15-7-6-10(12(16)17)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17).
What are the key properties of 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid?
4-(2,2-dichloroethylamino)-2-phenylbutanoic acid has a molecular weight of 276.16 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichloroethylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 67280218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).