(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one

C17H17NO — CID 102583104

IUPAC(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one
SMILESC/C(N)=C(/Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11H,12,18H2,1H3/b16-13+
InChIKeyNTVIDCIMRXHKMZ-DTQAZKPQSA-N
MW251.33 g/mol
LogP3.34
Rot. Bonds4

About (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one

(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one (PubChem CID 102583104) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one
PubChem CID102583104
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one
SMILESC/C(N)=C(/Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11H,12,18H2,1H3/b16-13+
InChIKeyNTVIDCIMRXHKMZ-DTQAZKPQSA-N
XLogP3.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.34
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 (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one (CID 102583104) is (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one is C/C(N)=C(/Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one?
The InChIKey is NTVIDCIMRXHKMZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H17NO/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11H,12,18H2,1H3/b16-13+.
What are the key properties of (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one?
(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one has a molecular weight of 251.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one is sourced from PubChem (CID 102583104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).