(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one

C20H28BrNO — CID 70161208

IUPAC(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one
SMILESC=CCN(C)C/C=C(\C)CCC[C@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H28BrNO/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18/h5,9-13,17H,1,6-8,14-15H2,2-4H3/b16-13+/t17-/m0/s1
InChIKeyJWJNGKVYGBDCJS-MAUBAPBLSA-N
MW378.35 g/mol
LogP5.50
Rot. Bonds10

About (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one

(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one (PubChem CID 70161208) has the molecular formula C20H28BrNO and a molecular weight of 378.35 g/mol. Its IUPAC name is (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one.

Molecular Properties

Compound Name(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one
PubChem CID70161208
Molecular FormulaC20H28BrNO
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one
SMILESC=CCN(C)C/C=C(\C)CCC[C@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H28BrNO/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18/h5,9-13,17H,1,6-8,14-15H2,2-4H3/b16-13+/t17-/m0/s1
InChIKeyJWJNGKVYGBDCJS-MAUBAPBLSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one with MolForge

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Related Compounds

1-(4-Bromophenyl)-3-dimethylaminopropenone
CID 5376915
2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one
CID 11220599
1-Butanone, 1-(4-bromophenyl)-
CID 78680
1-(4-Bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2978552
1-Propanone, 1-(4-bromophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200186
p-Bromopropiophenone
CID 66312
1-(3-Bromophenyl)-3-(dimethylamino)-1-propanone hydrochloride
CID 2939125
1-(4-Bromophenyl)-3-(dimethylamino)-1-propanone
CID 200187
1-Propanone, 1-(4-bromophenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)
CID 120529
1-(4-Bromophenyl)-2-methylpropan-1-one
CID 15074783
(2E)-1-(3-Bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5714072
1-(4-Bromo-phenyl)-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970537

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one?
The IUPAC name of (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one (CID 70161208) is (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one.
What is the SMILES notation for (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one?
The canonical SMILES for (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one is C=CCN(C)C/C=C(\C)CCC[C@H](C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one?
The InChIKey is JWJNGKVYGBDCJS-MAUBAPBLSA-N. The full InChI is InChI=1S/C20H28BrNO/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18/h5,9-13,17H,1,6-8,14-15H2,2-4H3/b16-13+/t17-/m0/s1.
What are the key properties of (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one?
(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one has a molecular weight of 378.35 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one is sourced from PubChem (CID 70161208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).