(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one

C12H15NO — CID 19807213

IUPAC(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C(=O)/C=C/N(C)C)c1
InChIInChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)12(14)7-8-13(2)3/h4-9H,1-3H3/b8-7+
InChIKeyVPERRSAVTDIPOP-BQYQJAHWSA-N
MW189.26 g/mol
LogP2.25
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19807213) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID19807213
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C(=O)/C=C/N(C)C)c1
InChIInChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)12(14)7-8-13(2)3/h4-9H,1-3H3/b8-7+
InChIKeyVPERRSAVTDIPOP-BQYQJAHWSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.25
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

3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
CID 91422730
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylethanesulfonamide
CID 67195903
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-(dimethylamino)-1-quinolin-6-ylprop-2-en-1-one
CID 155675024
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one (CID 19807213) is (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(C(=O)/C=C/N(C)C)c1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is VPERRSAVTDIPOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)12(14)7-8-13(2)3/h4-9H,1-3H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19807213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).