(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one

C19H21NO — CID 158443747

IUPAC(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C(\CN(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO/c1-15-9-11-16(12-10-15)13-18(14-20(2)3)19(21)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+
InChIKeySFLXAZSNLMEZDU-QGOAFFKASA-N
MW279.38 g/mol
LogP3.82
Rot. Bonds5

About (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one

(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 158443747) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
PubChem CID158443747
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C(\CN(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO/c1-15-9-11-16(12-10-15)13-18(14-20(2)3)19(21)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+
InChIKeySFLXAZSNLMEZDU-QGOAFFKASA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
(Z)-2-(bromomethyl)-1,3-diphenylprop-2-en-1-one
CID 5475883
2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
CID 162351581
[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
CID 135004942
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602
1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene
CID 10544592
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016803

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one (CID 158443747) is (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one is Cc1ccc(/C=C(\CN(C)C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is SFLXAZSNLMEZDU-QGOAFFKASA-N. The full InChI is InChI=1S/C19H21NO/c1-15-9-11-16(12-10-15)13-18(14-20(2)3)19(21)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+.
What are the key properties of (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 158443747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).