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

C19H21BrN2O3 — CID 91497538

IUPAC1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)c1
InChIInChI=1S/C19H21BrN2O3/c1-22(2)17-11-12(5-7-16(17)21)19(23)15(20)10-13-9-14(24-3)6-8-18(13)25-4/h5-11H,21H2,1-4H3
InChIKeyWHAJOYNFGSYMIP-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.97
Rot. Bonds6

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

1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 91497538) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID91497538
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)c1
InChIInChI=1S/C19H21BrN2O3/c1-22(2)17-11-12(5-7-16(17)21)19(23)15(20)10-13-9-14(24-3)6-8-18(13)25-4/h5-11H,21H2,1-4H3
InChIKeyWHAJOYNFGSYMIP-UHFFFAOYSA-N
XLogP3.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 87978479
4-[(E)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 141071516
1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
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-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 87980417
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91314321
(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
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
(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-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90711635
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 91497538) is 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C=C(Br)C(=O)c2ccc(N)c(N(C)C)c2)c1.
What is the InChIKey of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WHAJOYNFGSYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-22(2)17-11-12(5-7-16(17)21)19(23)15(20)10-13-9-14(24-3)6-8-18(13)25-4/h5-11H,21H2,1-4H3.
What are the key properties of 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 405.29 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91497538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).