2-(dichloroamino)-2-phenylbutanoic acid

C10H11Cl2NO2 — CID 87554429

IUPAC2-(dichloroamino)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)N(Cl)Cl
InChIInChI=1S/C10H11Cl2NO2/c1-2-10(9(14)15,13(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyKPAVOFXTDWDDBV-UHFFFAOYSA-N
MW248.11 g/mol
LogP2.99
Rot. Bonds4

About 2-(dichloroamino)-2-phenylbutanoic acid

2-(dichloroamino)-2-phenylbutanoic acid (PubChem CID 87554429) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 2-(dichloroamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(dichloroamino)-2-phenylbutanoic acid
PubChem CID87554429
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name2-(dichloroamino)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)N(Cl)Cl
InChIInChI=1S/C10H11Cl2NO2/c1-2-10(9(14)15,13(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyKPAVOFXTDWDDBV-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(methyl)amino]-2-phenylbutanoic acid
CID 63701928
2-[acetyl(ethyl)amino]-2-phenylbutanoic acid
CID 63701693
2-[ethyl(methyl)amino]-2-phenylpentanoic acid
CID 114992182
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
2-(dimethylamino)-4-methyl-2-phenylpentanoic acid
CID 43803067
2-chloro-2-phenylbutanoyl chloride
CID 174602040
2-[acetyl(ethyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 55232397
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63704056
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-[acetyl(propyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63701379

Frequently Asked Questions

What is the IUPAC name of 2-(dichloroamino)-2-phenylbutanoic acid?
The IUPAC name of 2-(dichloroamino)-2-phenylbutanoic acid (CID 87554429) is 2-(dichloroamino)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(dichloroamino)-2-phenylbutanoic acid?
The canonical SMILES for 2-(dichloroamino)-2-phenylbutanoic acid is CCC(C(=O)O)(c1ccccc1)N(Cl)Cl.
What is the InChIKey of 2-(dichloroamino)-2-phenylbutanoic acid?
The InChIKey is KPAVOFXTDWDDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-2-10(9(14)15,13(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-(dichloroamino)-2-phenylbutanoic acid?
2-(dichloroamino)-2-phenylbutanoic acid has a molecular weight of 248.11 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloroamino)-2-phenylbutanoic acid is sourced from PubChem (CID 87554429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).