(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one

C13H17NO — CID 10932554

IUPAC(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)NC(C)C
InChIInChI=1S/C13H17NO/c1-10(2)14-11(3)9-13(15)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b11-9-
InChIKeyPCBNEWPJUGMCAF-LUAWRHEFSA-N
MW203.28 g/mol
LogP2.77
Rot. Bonds4

About (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one

(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one (PubChem CID 10932554) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one
PubChem CID10932554
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)NC(C)C
InChIInChI=1S/C13H17NO/c1-10(2)14-11(3)9-13(15)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b11-9-
InChIKeyPCBNEWPJUGMCAF-LUAWRHEFSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one?
The IUPAC name of (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one (CID 10932554) is (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one.
What is the SMILES notation for (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one?
The canonical SMILES for (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one is C/C(=C/C(=O)c1ccccc1)NC(C)C.
What is the InChIKey of (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is PCBNEWPJUGMCAF-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)14-11(3)9-13(15)12-7-5-4-6-8-12/h4-10,14H,1-3H3/b11-9-.
What are the key properties of (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one?
(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 10932554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).