1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone

C12H16Cl2N2O — CID 3015899

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,16H,6,15H2,1-3H3
InChIKeyQWIQLKPBFDBNMD-UHFFFAOYSA-N
MW275.18 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone

1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone (PubChem CID 3015899) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone
PubChem CID3015899
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,16H,6,15H2,1-3H3
InChIKeyQWIQLKPBFDBNMD-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone (CID 3015899) is 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone is CC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone?
The InChIKey is QWIQLKPBFDBNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,16H,6,15H2,1-3H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone?
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone has a molecular weight of 275.18 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone is sourced from PubChem (CID 3015899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).