3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid

C48H64BrN5O12S — CID 24847936

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
SMILESCC(=O)Nc1ccc(O)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC(C)C(O)c1ccccc1.CNC(C)C(O)c1ccccc1.O=C(O)/C=C\C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C16H19BrN2.2C10H15NO.C8H9NO2.C4H4O4.H2O4S/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-6(10)9-7-2-4-8(11)5-3-7;5-3(6)1-2-4(7)8;1-5(2,3)4/h3-9,11,15H,10,12H2,1-2H3;2*3-8,10-12H,1-2H3;2-5,11H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8);(H2,1,2,3,4)/b;;;;2-1-;
InChIKeyMCKCMZDXSZBHCR-GJUAIGEASA-N
MW1015.03 g/mol
LogP6.99
Rot. Bonds14

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid (PubChem CID 24847936) has the molecular formula C48H64BrN5O12S and a molecular weight of 1015.03 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
PubChem CID24847936
Molecular FormulaC48H64BrN5O12S
Molecular Weight1015.03 g/mol
Exact Mass1013.35
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
SMILESCC(=O)Nc1ccc(O)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC(C)C(O)c1ccccc1.CNC(C)C(O)c1ccccc1.O=C(O)/C=C\C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C16H19BrN2.2C10H15NO.C8H9NO2.C4H4O4.H2O4S/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-6(10)9-7-2-4-8(11)5-3-7;5-3(6)1-2-4(7)8;1-5(2,3)4/h3-9,11,15H,10,12H2,1-2H3;2*3-8,10-12H,1-2H3;2-5,11H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8);(H2,1,2,3,4)/b;;;;2-1-;
InChIKeyMCKCMZDXSZBHCR-GJUAIGEASA-N
XLogP6.99
TPSA279.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.03
LogP ≤ 56.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid with MolForge

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Related Compounds

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 56841616
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
CID 137321963
4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
CID 133052756
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
1-(4-bromophenyl)-2-(pyridin-2-ylmethylamino)propan-1-ol
CID 111421815
(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride
CID 6449898
N-(4-bromophenyl)-2-[[(1S)-1-pyridin-2-ylethyl]amino]acetamide
CID 81401760

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid (CID 24847936) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid is CC(=O)Nc1ccc(O)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC(C)C(O)c1ccccc1.CNC(C)C(O)c1ccccc1.O=C(O)/C=C\C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The InChIKey is MCKCMZDXSZBHCR-GJUAIGEASA-N. The full InChI is InChI=1S/C16H19BrN2.2C10H15NO.C8H9NO2.C4H4O4.H2O4S/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-6(10)9-7-2-4-8(11)5-3-7;5-3(6)1-2-4(7)8;1-5(2,3)4/h3-9,11,15H,10,12H2,1-2H3;2*3-8,10-12H,1-2H3;2-5,11H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8);(H2,1,2,3,4)/b;;;;2-1-;.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid has a molecular weight of 1015.03 g/mol, XLogP of 6.99, 14 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid is sourced from PubChem (CID 24847936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).