(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one

C15H18BrNO2 — CID 134449217

IUPAC(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one
SMILESC=C(CC)C(=O)/C(=C/c1ccc(Br)c(OC)c1)NC
InChIInChI=1S/C15H18BrNO2/c1-5-10(2)15(18)13(17-3)8-11-6-7-12(16)14(9-11)19-4/h6-9,17H,2,5H2,1,3-4H3/b13-8-
InChIKeyDBAKBBNAVUHKKB-JYRVWZFOSA-N
MW324.22 g/mol
LogP3.55
Rot. Bonds6

About (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one

(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one (PubChem CID 134449217) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one
PubChem CID134449217
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one
SMILESC=C(CC)C(=O)/C(=C/c1ccc(Br)c(OC)c1)NC
InChIInChI=1S/C15H18BrNO2/c1-5-10(2)15(18)13(17-3)8-11-6-7-12(16)14(9-11)19-4/h6-9,17H,2,5H2,1,3-4H3/b13-8-
InChIKeyDBAKBBNAVUHKKB-JYRVWZFOSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
CID 169456250
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
CID 10732248
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
1-(4-bromo-3-methoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]piperazine
CID 69223946
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340572

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one?
The IUPAC name of (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one (CID 134449217) is (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one.
What is the SMILES notation for (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one?
The canonical SMILES for (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one is C=C(CC)C(=O)/C(=C/c1ccc(Br)c(OC)c1)NC.
What is the InChIKey of (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one?
The InChIKey is DBAKBBNAVUHKKB-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-5-10(2)15(18)13(17-3)8-11-6-7-12(16)14(9-11)19-4/h6-9,17H,2,5H2,1,3-4H3/b13-8-.
What are the key properties of (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one?
(Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one has a molecular weight of 324.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromo-3-methoxyphenyl)-2-(methylamino)-4-methylidenehex-1-en-3-one is sourced from PubChem (CID 134449217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).