2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one

C14H20ClNO — CID 3027752

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one
SMILESCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3
InChIKeyPGTPXIBBHIHMQS-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.69
Rot. Bonds4

About 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one

2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one (PubChem CID 3027752) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one
PubChem CID3027752
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one
SMILESCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3
InChIKeyPGTPXIBBHIHMQS-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.69
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-chlorophenyl)butan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one (CID 3027752) is 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one is CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one?
The InChIKey is PGTPXIBBHIHMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one?
2-(tert-butylamino)-1-(3-chlorophenyl)butan-1-one has a molecular weight of 253.77 g/mol, XLogP of 3.69, 4 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-chlorophenyl)butan-1-one is sourced from PubChem (CID 3027752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).