(E)-4-(benzylamino)-3-phenylbut-3-en-2-one

C17H17NO — CID 71608074

IUPAC(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c1-14(19)17(16-10-6-3-7-11-16)13-18-12-15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3/b17-13-
InChIKeyLNDRPJPEJIIQOA-LGMDPLHJSA-N
MW251.33 g/mol
LogP3.41
Rot. Bonds5

About (E)-4-(benzylamino)-3-phenylbut-3-en-2-one

(E)-4-(benzylamino)-3-phenylbut-3-en-2-one (PubChem CID 71608074) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-4-(benzylamino)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
PubChem CID71608074
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c1-14(19)17(16-10-6-3-7-11-16)13-18-12-15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3/b17-13-
InChIKeyLNDRPJPEJIIQOA-LGMDPLHJSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.41
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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Related Compounds

3-phenylhex-3-en-2-one
CID 130637770
2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
CID 11844676
N-benzylformamide
CID 139060556
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
N-[(Z)-1-(benzylamino)-3-oxoprop-1-en-2-yl]formamide
CID 134890742
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
CID 1484483
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
CID 71410822
6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid
CID 88602214
N-benzyl-3-(4-tert-butylphenyl)-2-methylprop-1-en-1-amine
CID 69219667
benzene-1,2-diol;N-benzylformamide
CID 174601153
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
iodo (2Z)-2-[(benzylamino)methylidene]heptanoate
CID 142107987

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzylamino)-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(benzylamino)-3-phenylbut-3-en-2-one (CID 71608074) is (E)-4-(benzylamino)-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(benzylamino)-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(benzylamino)-3-phenylbut-3-en-2-one is CC(=O)/C(=C/NCc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-(benzylamino)-3-phenylbut-3-en-2-one?
The InChIKey is LNDRPJPEJIIQOA-LGMDPLHJSA-N. The full InChI is InChI=1S/C17H17NO/c1-14(19)17(16-10-6-3-7-11-16)13-18-12-15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3/b17-13-.
What are the key properties of (E)-4-(benzylamino)-3-phenylbut-3-en-2-one?
(E)-4-(benzylamino)-3-phenylbut-3-en-2-one has a molecular weight of 251.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzylamino)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 71608074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).