2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one

C13H17Cl2NO — CID 45487890

IUPAC2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyMXUDEADPGZWZCH-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.95
Rot. Bonds3

About 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one

2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one (PubChem CID 45487890) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
PubChem CID45487890
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyMXUDEADPGZWZCH-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one (CID 45487890) is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one is CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is MXUDEADPGZWZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 274.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 45487890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).