1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C19H19BrN2O4 — CID 91314321

IUPAC1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCO2
InChIInChI=1S/C19H19BrN2O4/c1-22(2)15-9-11(4-6-14(15)21)17(23)13(20)8-12-5-7-16-19(18(12)24-3)26-10-25-16/h4-9H,10,21H2,1-3H3
InChIKeyRSTPZBOPXCFPSC-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 91314321) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID91314321
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCO2
InChIInChI=1S/C19H19BrN2O4/c1-22(2)15-9-11(4-6-14(15)21)17(23)13(20)8-12-5-7-16-19(18(12)24-3)26-10-25-16/h4-9H,10,21H2,1-3H3
InChIKeyRSTPZBOPXCFPSC-UHFFFAOYSA-N
XLogP3.69
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 87980417
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 87978601
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978849
1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91462857
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87979705
1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 91314321) is 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCO2.
What is the InChIKey of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is RSTPZBOPXCFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-22(2)15-9-11(4-6-14(15)21)17(23)13(20)8-12-5-7-16-19(18(12)24-3)26-10-25-16/h4-9H,10,21H2,1-3H3.
What are the key properties of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 419.28 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 91314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).