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

C11H13NO — CID 19375664

IUPAC1-[3-(dimethylamino)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C11H13NO/c1-4-11(13)9-6-5-7-10(8-9)12(2)3/h4-8H,1H2,2-3H3
InChIKeyYBEWVVMYEJYPME-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.12
Rot. Bonds3

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

1-[3-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 19375664) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID19375664
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-[3-(dimethylamino)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C11H13NO/c1-4-11(13)9-6-5-7-10(8-9)12(2)3/h4-8H,1H2,2-3H3
InChIKeyYBEWVVMYEJYPME-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.12
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

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3-(dimethylamino)benzoic acid;1H-pyrrole
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[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
CID 20792439
methanamine;1-phenylprop-2-en-1-one
CID 91395058
N-cyclopropyl-3-(dimethylamino)-N-methylbenzamide
CID 110744271
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(dimethylamino)phenyl]prop-2-en-1-one (CID 19375664) is 1-[3-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]prop-2-en-1-one is C=CC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is YBEWVVMYEJYPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-4-11(13)9-6-5-7-10(8-9)12(2)3/h4-8H,1H2,2-3H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]prop-2-en-1-one?
1-[3-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 175.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19375664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).