1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

C13H18ClNO2 — CID 446

IUPAC1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
InChIKeyAKOAEVOSDHIVFX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.27
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (PubChem CID 446) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
PubChem CID446
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
InChIKeyAKOAEVOSDHIVFX-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Bupropion
CID 444
Bupropion Hydrochloride
CID 62884
Bupropion Hydrobromide
CID 11984562
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387
3-Cec
CID 90645581
2-(Tert-butylamino)-1-(3-chlorophenyl)butan-1-one
CID 3027752
Clephedrone
CID 82100418
(S)-Bupropion
CID 667684
2-(tert-Butylamino)-4'-chloropropiophenone
CID 3031066
2-(N-tert-Butylamino)-3'-chlorooctanophenone
CID 44543268
2-(N-Cyclopropylamino)-3-chloropropiophenone
CID 44543271

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (CID 446) is 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The InChIKey is AKOAEVOSDHIVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one has a molecular weight of 255.75 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is sourced from PubChem (CID 446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).