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

C15H21Cl2NO — CID 44543273

IUPAC2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
SMILESCCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3
InChIKeyVBQDZZHUUPHQGQ-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.73
Rot. Bonds5

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

2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one (PubChem CID 44543273) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
PubChem CID44543273
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
SMILESCCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3
InChIKeyVBQDZZHUUPHQGQ-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.73
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)pentan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one (CID 44543273) is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one is CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
The InChIKey is VBQDZZHUUPHQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one?
2-(tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one has a molecular weight of 302.25 g/mol, XLogP of 4.73, 5 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)pentan-1-one is sourced from PubChem (CID 44543273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).