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

C13H19NO — CID 70861982

IUPAC4-phenyl-3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(Cc1ccccc1)NC(C)C
InChIInChI=1S/C13H19NO/c1-10(2)14-13(11(3)15)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3
InChIKeyVNCIWJSMJSMZTE-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.18
Rot. Bonds5

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

4-phenyl-3-(propan-2-ylamino)butan-2-one (PubChem CID 70861982) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-phenyl-3-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name4-phenyl-3-(propan-2-ylamino)butan-2-one
PubChem CID70861982
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-phenyl-3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(Cc1ccccc1)NC(C)C
InChIInChI=1S/C13H19NO/c1-10(2)14-13(11(3)15)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3
InChIKeyVNCIWJSMJSMZTE-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(propan-2-ylamino)butan-2-one?
The IUPAC name of 4-phenyl-3-(propan-2-ylamino)butan-2-one (CID 70861982) is 4-phenyl-3-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 4-phenyl-3-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 4-phenyl-3-(propan-2-ylamino)butan-2-one is CC(=O)C(Cc1ccccc1)NC(C)C.
What is the InChIKey of 4-phenyl-3-(propan-2-ylamino)butan-2-one?
The InChIKey is VNCIWJSMJSMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)14-13(11(3)15)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3.
What are the key properties of 4-phenyl-3-(propan-2-ylamino)butan-2-one?
4-phenyl-3-(propan-2-ylamino)butan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 70861982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).