4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid

C17H17BrN2O4 — CID 70546389

IUPAC4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
SMILESCC(N)C=C(c1ccc(Br)cc1)c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H15BrN2.C2H2O4/c1-11(17)9-15(13-3-2-8-18-10-13)12-4-6-14(16)7-5-12;3-1(4)2(5)6/h2-11H,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyVMDAZJMIICZDGX-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.78
Rot. Bonds3

About 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid

4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid (PubChem CID 70546389) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
PubChem CID70546389
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
SMILESCC(N)C=C(c1ccc(Br)cc1)c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H15BrN2.C2H2O4/c1-11(17)9-15(13-3-2-8-18-10-13)12-4-6-14(16)7-5-12;3-1(4)2(5)6/h2-11H,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyVMDAZJMIICZDGX-UHFFFAOYSA-N
XLogP2.78
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride
CID 54592364
4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid
CID 70545469
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
oxalic acid;pyridine-3-carboxamide
CID 69110411
1-(dimethylamino)ethanol;pyridine-3-carboxylic acid
CID 23620885
N-[(2R)-1-(4-bromophenyl)propan-2-yl]pyridine-3-carboxamide
CID 51948817
(Z)-3-hydroxy-1-(4-propan-2-ylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 98470060
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid
CID 58600544
benzene;pyridine-3-carboxamide
CID 66766032
4-bromo-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 4524840
(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
CID 159388080

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid?
The IUPAC name of 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid (CID 70546389) is 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid.
What is the SMILES notation for 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid?
The canonical SMILES for 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid is CC(N)C=C(c1ccc(Br)cc1)c1cccnc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid?
The InChIKey is VMDAZJMIICZDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2.C2H2O4/c1-11(17)9-15(13-3-2-8-18-10-13)12-4-6-14(16)7-5-12;3-1(4)2(5)6/h2-11H,17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid?
4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid has a molecular weight of 393.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid is sourced from PubChem (CID 70546389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).