1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one

C14H17Cl2NO2 — CID 20530620

IUPAC1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCCN(C)C)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-9(2)14(18)10-5-6-11(13(16)12(10)15)19-8-7-17(3)4/h5-6H,1,7-8H2,2-4H3
InChIKeyUAPIHUGOVMQOQZ-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.69
Rot. Bonds6

About 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one

1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 20530620) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID20530620
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCCN(C)C)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-9(2)14(18)10-5-6-11(13(16)12(10)15)19-8-7-17(3)4/h5-6H,1,7-8H2,2-4H3
InChIKeyUAPIHUGOVMQOQZ-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 69175199
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
3-amino-4-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 79021333
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
N-(2-acetamidoethyl)-4-amino-3-[2-(dimethylamino)ethoxy]benzamide
CID 93216697

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one (CID 20530620) is 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCCN(C)C)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is UAPIHUGOVMQOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-9(2)14(18)10-5-6-11(13(16)12(10)15)19-8-7-17(3)4/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 302.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 20530620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).