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

C16H24ClNO — CID 44543267

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one
SMILESCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14,18H,5-6,10H2,1-4H3
InChIKeyWSLDIWPVDFGUNH-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.47
Rot. Bonds6

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

2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one (PubChem CID 44543267) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one
PubChem CID44543267
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one
SMILESCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14,18H,5-6,10H2,1-4H3
InChIKeyWSLDIWPVDFGUNH-UHFFFAOYSA-N
XLogP4.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bupropion
CID 444
Bupropion Hydrochloride
CID 62884
Monomethylpropion
CID 1576
Bupropion Hydrobromide
CID 11984562
Hydroxybupropion
CID 446
4-Methylethcathinone
CID 52988259
Buphedrone
CID 53249194
Pentedrone
CID 57501499
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387
Ethcathinone
CID 458519
3-Cec
CID 90645581

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one (CID 44543267) is 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one is CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one?
The InChIKey is WSLDIWPVDFGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14,18H,5-6,10H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one?
2-(tert-butylamino)-1-(3-chlorophenyl)hexan-1-one has a molecular weight of 281.83 g/mol, XLogP of 4.47, 6 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)hexan-1-one is sourced from PubChem (CID 44543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).