1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one

C12H15NO — CID 67694778

IUPAC1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(N(C)C)c1C
InChIInChI=1S/C12H15NO/c1-5-12(14)10-7-6-8-11(9(10)2)13(3)4/h5-8H,1H2,2-4H3
InChIKeyFYDIQHLYXDLQBV-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.43
Rot. Bonds3

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

1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one (PubChem CID 67694778) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one
PubChem CID67694778
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(N(C)C)c1C
InChIInChI=1S/C12H15NO/c1-5-12(14)10-7-6-8-11(9(10)2)13(3)4/h5-8H,1H2,2-4H3
InChIKeyFYDIQHLYXDLQBV-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one
CID 70424436
1-[4-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 175080567
2-[3-(dimethylamino)-2-methylphenyl]acetic acid
CID 155670062
2-(dimethylamino)benzoic acid;ethenyl acetate
CID 158164253
2-(dimethylamino)benzoic acid;ethene
CID 157119009
3-[2-(dimethylamino)phenyl]-2-methylbenzamide
CID 69457619
1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
2,3-bis(dimethylamino)benzoic acid
CID 19707647
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
(2-amino-3-prop-2-enoylphenyl)boronic acid
CID 91082568

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one (CID 67694778) is 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one is C=CC(=O)c1cccc(N(C)C)c1C.
What is the InChIKey of 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one?
The InChIKey is FYDIQHLYXDLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-5-12(14)10-7-6-8-11(9(10)2)13(3)4/h5-8H,1H2,2-4H3.
What are the key properties of 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one?
1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 67694778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).