(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one

C17H17NO — CID 2290919

IUPAC(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccccc2)cc1C
InChIInChI=1S/C17H17NO/c1-13-8-9-16(12-14(13)2)18-11-10-17(19)15-6-4-3-5-7-15/h3-12,18H,1-2H3/b11-10+
InChIKeyXHUCWAPFTATGFD-ZHACJKMWSA-N
MW251.33 g/mol
LogP4.11
Rot. Bonds4

About (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one

(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one (PubChem CID 2290919) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one
PubChem CID2290919
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccccc2)cc1C
InChIInChI=1S/C17H17NO/c1-13-8-9-16(12-14(13)2)18-11-10-17(19)15-6-4-3-5-7-15/h3-12,18H,1-2H3/b11-10+
InChIKeyXHUCWAPFTATGFD-ZHACJKMWSA-N
XLogP4.11
TPSA29.10 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 ≤ 54.11
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-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one (CID 2290919) is (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one?
The InChIKey is XHUCWAPFTATGFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-8-9-16(12-14(13)2)18-11-10-17(19)15-6-4-3-5-7-15/h3-12,18H,1-2H3/b11-10+.
What are the key properties of (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one?
(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one has a molecular weight of 251.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2290919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).