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

C13H18ClNO — CID 444

💊View drug profile → bupropion
IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
InChIKeySNPPWIUOZRMYNY-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.30
Rot. Bonds3

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

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one (PubChem CID 444) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
PubChem CID444
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
InChIKeySNPPWIUOZRMYNY-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-(Tert-butylamino)-1-(3-chlorophenyl)butan-1-one
CID 3027752

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one (CID 444) is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one is CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one?
The InChIKey is SNPPWIUOZRMYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one?
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.30, 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-chlorophenyl)propan-1-one is sourced from PubChem (CID 444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).