2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide

C61H75Br2N7O5 — CID 163947509

IUPAC2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.CC(=O)CC(C)C.CC(C)Cc1ccc2cc(/C=C/C(N)=O)ccc2n1.CC(C)Cc1ccc2cc(Br)ccc2n1.CC(C)Cc1ccc2cc(CCC(N)=O)ccc2n1.Nc1ccc(Br)cc1C=O
InChIInChI=1S/C16H20N2O.C16H18N2O.C13H14BrN.C7H6BrNO.C6H12O.C3H5NO/c2*1-11(2)9-14-6-5-13-10-12(4-8-16(17)19)3-7-15(13)18-14;1-9(2)7-12-5-3-10-8-11(14)4-6-13(10)15-12;8-6-1-2-7(9)5(3-6)4-10;1-5(2)4-6(3)7;1-2-3(4)5/h3,5-7,10-11H,4,8-9H2,1-2H3,(H2,17,19);3-8,10-11H,9H2,1-2H3,(H2,17,19);3-6,8-9H,7H2,1-2H3;1-4H,9H2;5H,4H2,1-3H3;2H,1H2,(H2,4,5)/b;8-4+;;;;
InChIKeyRWKMJMCNOWITSF-NRQYPPAVSA-N
MW1146.12 g/mol
LogP13.10
Rot. Bonds15

About 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide

2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide (PubChem CID 163947509) has the molecular formula C61H75Br2N7O5 and a molecular weight of 1146.12 g/mol. Its IUPAC name is 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide.

Molecular Properties

Compound Name2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide
PubChem CID163947509
Molecular FormulaC61H75Br2N7O5
Molecular Weight1146.12 g/mol
Exact Mass1143.42
IUPAC Name2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.CC(=O)CC(C)C.CC(C)Cc1ccc2cc(/C=C/C(N)=O)ccc2n1.CC(C)Cc1ccc2cc(Br)ccc2n1.CC(C)Cc1ccc2cc(CCC(N)=O)ccc2n1.Nc1ccc(Br)cc1C=O
InChIInChI=1S/C16H20N2O.C16H18N2O.C13H14BrN.C7H6BrNO.C6H12O.C3H5NO/c2*1-11(2)9-14-6-5-13-10-12(4-8-16(17)19)3-7-15(13)18-14;1-9(2)7-12-5-3-10-8-11(14)4-6-13(10)15-12;8-6-1-2-7(9)5(3-6)4-10;1-5(2)4-6(3)7;1-2-3(4)5/h3,5-7,10-11H,4,8-9H2,1-2H3,(H2,17,19);3-8,10-11H,9H2,1-2H3,(H2,17,19);3-6,8-9H,7H2,1-2H3;1-4H,9H2;5H,4H2,1-3H3;2H,1H2,(H2,4,5)/b;8-4+;;;;
InChIKeyRWKMJMCNOWITSF-NRQYPPAVSA-N
XLogP13.10
TPSA228.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.12
LogP ≤ 513.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide with MolForge

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Related Compounds

5-bromo-N-[3-[3-[(5-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 9918211
7-bromo-N-[3-[3-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10532862
(E)-3-(3-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-en-1-yl)quinolin-2(1H)-one
CID 5751280
7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 23299907
N-[4-amino-5-[(7-bromoacridine-4-carbonyl)amino]heptan-3-yl]-7-bromoacridine-4-carboxamide
CID 88162090
8-bromo-2,7-dimethyl-1H-quinolin-4-one;bis(8-bromo-2,4,7-trimethylquinoline)
CID 157497175
(2-Amino-5-bromophenyl)-(4-fluorophenyl)methanone;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
CID 157971088
Aniline;6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one;6-bromo-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 158868187
2-Bromobenzaldehyde;5-bromobenzo[c]acridine;4-bromonaphthalen-1-amine;5-(10-naphthalen-1-ylanthracen-9-yl)benzo[c]acridine;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
CID 158952299
2-Amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid
CID 159016566
1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone
CID 159104823
Lithium;acetyl bromide;3-aminonaphthalene-2-carbaldehyde;benzo[g]quinolin-2-yl(tributyl)stannane;2-bromobenzo[g]quinoline;6-bromo-1,9-dihydropyrene;butane;2-(4,6-dihydropyren-1-yl)benzo[g]quinoline;methane;palladium;tetrakis(triphenylphosphane)
CID 159128274

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide?
The IUPAC name of 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide (CID 163947509) is 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide.
What is the SMILES notation for 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide?
The canonical SMILES for 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide is C=CC(N)=O.CC(=O)CC(C)C.CC(C)Cc1ccc2cc(/C=C/C(N)=O)ccc2n1.CC(C)Cc1ccc2cc(Br)ccc2n1.CC(C)Cc1ccc2cc(CCC(N)=O)ccc2n1.Nc1ccc(Br)cc1C=O.
What is the InChIKey of 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide?
The InChIKey is RWKMJMCNOWITSF-NRQYPPAVSA-N. The full InChI is InChI=1S/C16H20N2O.C16H18N2O.C13H14BrN.C7H6BrNO.C6H12O.C3H5NO/c2*1-11(2)9-14-6-5-13-10-12(4-8-16(17)19)3-7-15(13)18-14;1-9(2)7-12-5-3-10-8-11(14)4-6-13(10)15-12;8-6-1-2-7(9)5(3-6)4-10;1-5(2)4-6(3)7;1-2-3(4)5/h3,5-7,10-11H,4,8-9H2,1-2H3,(H2,17,19);3-8,10-11H,9H2,1-2H3,(H2,17,19);3-6,8-9H,7H2,1-2H3;1-4H,9H2;5H,4H2,1-3H3;2H,1H2,(H2,4,5)/b;8-4+;;;;.
What are the key properties of 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide?
2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide has a molecular weight of 1146.12 g/mol, XLogP of 13.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromobenzaldehyde;6-bromo-2-(2-methylpropyl)quinoline;4-methylpentan-2-one;3-[2-(2-methylpropyl)quinolin-6-yl]propanamide;(E)-3-[2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide;prop-2-enamide is sourced from PubChem (CID 163947509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).