3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid

C14H20Cl2N2O2 — CID 57055363

IUPAC3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid
SMILESCC(C)(C)NCC(CC(=O)O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C14H20Cl2N2O2/c1-14(2,3)18-7-9(6-12(19)20)8-4-10(15)13(17)11(16)5-8/h4-5,9,18H,6-7,17H2,1-3H3,(H,19,20)
InChIKeyODFZDMIDJGHAKU-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.52
Rot. Bonds5

About 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid

3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid (PubChem CID 57055363) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid.

Molecular Properties

Compound Name3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid
PubChem CID57055363
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid
SMILESCC(C)(C)NCC(CC(=O)O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C14H20Cl2N2O2/c1-14(2,3)18-7-9(6-12(19)20)8-4-10(15)13(17)11(16)5-8/h4-5,9,18H,6-7,17H2,1-3H3,(H,19,20)
InChIKeyODFZDMIDJGHAKU-UHFFFAOYSA-N
XLogP3.52
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid?
The IUPAC name of 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid (CID 57055363) is 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid.
What is the SMILES notation for 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid?
The canonical SMILES for 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid is CC(C)(C)NCC(CC(=O)O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid?
The InChIKey is ODFZDMIDJGHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-14(2,3)18-7-9(6-12(19)20)8-4-10(15)13(17)11(16)5-8/h4-5,9,18H,6-7,17H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid?
3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid has a molecular weight of 319.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dichlorophenyl)-4-(tert-butylamino)butanoic acid is sourced from PubChem (CID 57055363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).