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

C13H18ClNO — CID 59295770

IUPAC4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H18ClNO/c1-9(2)15-13(10(3)16)8-11-4-6-12(14)7-5-11/h4-7,9,13,15H,8H2,1-3H3
InChIKeySXXCZGNRBNAPOI-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.84
Rot. Bonds5

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

4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one (PubChem CID 59295770) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
PubChem CID59295770
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H18ClNO/c1-9(2)15-13(10(3)16)8-11-4-6-12(14)7-5-11/h4-7,9,13,15H,8H2,1-3H3
InChIKeySXXCZGNRBNAPOI-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
CID 22411398

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one (CID 59295770) is 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one is CC(=O)C(Cc1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one?
The InChIKey is SXXCZGNRBNAPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)15-13(10(3)16)8-11-4-6-12(14)7-5-11/h4-7,9,13,15H,8H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one?
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 59295770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).