2-(butylamino)-1-(4-chlorophenyl)propan-1-one

C13H18ClNO — CID 82100385

IUPAC2-(butylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCCCCNC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-3-4-9-15-10(2)13(16)11-5-7-12(14)8-6-11/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyFMDPVFRFGCOFKM-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.30
Rot. Bonds6

About 2-(butylamino)-1-(4-chlorophenyl)propan-1-one

2-(butylamino)-1-(4-chlorophenyl)propan-1-one (PubChem CID 82100385) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(butylamino)-1-(4-chlorophenyl)propan-1-one
PubChem CID82100385
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(butylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCCCCNC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-3-4-9-15-10(2)13(16)11-5-7-12(14)8-6-11/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyFMDPVFRFGCOFKM-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bupropion
CID 444
Mephedrone
CID 45266826
Bupropion Hydrochloride
CID 62884
Monomethylpropion
CID 1576
Bupropion Hydrobromide
CID 11984562
Hydroxybupropion
CID 446
4-Methylethcathinone
CID 52988259
Buphedrone
CID 53249194
1-Propanone, 1-(4-chlorophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200370
Pentedrone
CID 57501499
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-(butylamino)-1-(4-chlorophenyl)propan-1-one (CID 82100385) is 2-(butylamino)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-(butylamino)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-(butylamino)-1-(4-chlorophenyl)propan-1-one is CCCCNC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(butylamino)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is FMDPVFRFGCOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-4-9-15-10(2)13(16)11-5-7-12(14)8-6-11/h5-8,10,15H,3-4,9H2,1-2H3.
What are the key properties of 2-(butylamino)-1-(4-chlorophenyl)propan-1-one?
2-(butylamino)-1-(4-chlorophenyl)propan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 82100385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).