3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one

C13H18ClNO — CID 112510179

IUPAC3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCCC(C)NCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-3-10(2)15-9-8-13(16)11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLYECNQZKHURHAC-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.30
Rot. Bonds6

About 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one

3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one (PubChem CID 112510179) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one
PubChem CID112510179
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCCC(C)NCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-3-10(2)15-9-8-13(16)11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLYECNQZKHURHAC-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

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Related Compounds

3-(butan-2-ylamino)-1-(4-fluorophenyl)propan-1-one
CID 10376307
3-(butan-2-ylamino)-1-phenylpropan-1-one
CID 112509787
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 109013179
2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone
CID 64638854
(2R)-N-[2-(4-chlorophenyl)sulfonylethyl]butan-2-amine
CID 7004618
2-(butan-2-ylamino)-N-(4-chlorophenyl)acetamide
CID 43179385
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
CID 60684285
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
3-(butan-2-ylamino)-N-(2-chlorophenyl)propanamide
CID 109013172

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one (CID 112510179) is 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one is CCC(C)NCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is LYECNQZKHURHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-10(2)15-9-8-13(16)11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one?
3-(butan-2-ylamino)-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 3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 112510179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).